Also known as:
Int-767, 1000403-03-1, Sodium;[(3r)-3-[(3r,5s,6r,7r,8s,9s,10s,13r,14s,17r)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]butyl] sulfate, Cs-5007, Hy-12434, Sulfuric acid sodium 3alpha,7alpha-dihydroxy-6alpha-ethyl-24-nor-5beta-cholane-23-yl ester salt
Molecular Formula
C25H43NaO6S
Molecular Weight
494.7 g/mol
InChI Key
TXIWHUPIUUZFFK-PMWRKVJASA-M
2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
sodium;[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] sulfate
2.1.2 InChI
InChI=1S/C25H44O6S.Na/c1-5-17-21-14-16(26)8-11-25(21,4)20-9-12-24(3)18(6-7-19(24)22(20)23(17)27)15(2)10-13-31-32(28,29)30;/h15-23,26-27H,5-14H2,1-4H3,(H,28,29,30);/q;+1/p-1/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-;/m1./s1
2.1.3 InChI Key
TXIWHUPIUUZFFK-PMWRKVJASA-M
2.1.4 Canonical SMILES
CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCOS(=O)(=O)[O-])C)C)O.[Na+]
2.1.5 Isomeric SMILES
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCOS(=O)(=O)[O-])C)C)O.[Na+]
2.2 Synonyms
2.2.1 MeSH Synonyms
1. 6-ethyl-24-norcholane-3,7,23-triol-23 Sulfate
2. 6alpha-ethyl-24-nor-5beta-cholane-3alpha,7alpha,23-triol-23 Sulfate Sodium Salt
3. 6alpha-ethyl-3alpha,7alpha,23-trihydroxy-24-nor-5beta-cholan-23-sulfate Sodium Salt
4. Int-767
2.2.2 Depositor-Supplied Synonyms
1. Int-767
2. 1000403-03-1
3. Sodium;[(3r)-3-[(3r,5s,6r,7r,8s,9s,10s,13r,14s,17r)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]butyl] Sulfate
4. Cs-5007
5. Hy-12434
6. Sulfuric Acid Sodium 3alpha,7alpha-dihydroxy-6alpha-ethyl-24-nor-5beta-cholane-23-yl Ester Salt
2.3 Create Date
3 Chemical and Physical Properties
| Molecular Weight |
494.7 g/mol |
| Molecular Formula |
C25H43NaO6S
|
| Hydrogen Bond Donor Count | 2 |
|---|
| Hydrogen Bond Acceptor Count | 6 |
|---|
| Rotatable Bond Count | 6 |
|---|
| Exact Mass | 494.26780454 g/mol |
|---|
| Monoisotopic Mass | 494.26780454 g/mol |
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| Topological Polar Surface Area | 115 Ų |
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| Heavy Atom Count | 33 |
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| Formal Charge | 0 |
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| Complexity | 786 |
|---|
| Isotope Atom Count | 0 |
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| Defined Atom Stereocenter Count | 11 |
|---|
| Undefined Atom Stereocenter Count | 0 |
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| Defined Bond Stereocenter Count | 0 |
|---|
| Undefined Bond Stereocenter Count | 0 |
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| Covalently Bonded Unit Count | 2 |
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