1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one

2.1.2 InChI

InChI=1S/C20H32O4/c1-18(2)15-6-5-12-9-19(3,16(23)11-21)8-7-13(12)20(15,4)10-14(22)17(18)24/h5,13-16,21-23H,6-11H2,1-4H3/t13-,14+,15-,16+,19+,20+/m1/s1

2.1.3 InChI Key

NZHPGYUQZUOTLL-DJXZQIQKSA-N

2.1.4 Canonical SMILES

CC1(C2CC=C3CC(CCC3C2(CC(C1=O)O)C)(C)C(CO)O)C

2.1.5 Isomeric SMILES

C[C@@]1(CC[C@@H]2C(=CC[C@H]3[C@]2(C[C@@H](C(=O)C3(C)C)O)C)C1)[C@H](CO)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 2,15,16-trihydroxy-ent-pimar-7-en-3-one

2.2.2 Depositor-Supplied Synonyms

1. 89354-44-9

2. (3s,4as,4br,7s,10as)-7-[(1r)-1,2-dihydroxyethyl]-3-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one

3. 2,15,16-trihydroxy-ent-pimar-7-en-3-one

4. Dtxsid601008766

5. 2,15,16-trihydroxypimar-7-en-3-one

6. 2(1h)-phenanthrenone, 7-(1,2-dihydroxyethyl)-3,4,4a,4b,5,6,7,8,10,10a-decahydro-3-hydroxy-1,1,4a,7-tetramethyl-, (3s-(3alpha,4abeta,4balpha,7beta(s*),10aalpha))-

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₃₂O₄
Molecular Weight	336.5 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	336.23005950 g/mol
Monoisotopic Mass	336.23005950 g/mol
Topological Polar Surface Area	77.8 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	566
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Fumotoshidin A

Fumotoshidin A

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