1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8S,9S,10R,13S,14S,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

2.1.2 InChI

InChI=1S/C22H30O4/c1-12-9-15-16-6-8-22(26,13(2)23)21(16,4)11-18(25)19(15)20(3)7-5-14(24)10-17(12)20/h5,7,10,12,15-16,18-19,25-26H,6,8-9,11H2,1-4H3/t12?,15-,16-,18?,19+,20-,21-,22-/m0/s1

2.1.3 InChI Key

UWMKPWKZGHRUQC-FETIKCGOSA-N

2.1.4 Canonical SMILES

CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)C)O

2.1.5 Isomeric SMILES

CC1C[C@H]2[C@@H]3CC[C@@]([C@]3(CC([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl3397741

2. Akos030240807

2.3 Create Date

2012-06-13

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₀O₄
Molecular Weight	358.5 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	358.21440943 g/mol
Monoisotopic Mass	358.21440943 g/mol
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	736
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 6870-94-6

CAS 6870-94-6

CHEMISTRY

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