(3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C20H32O3 — CID 101488154

IUPAC(3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@]2(O)C1
InChIInChI=1S/C20H32O3/c1-17(22)10-11-19(3)15-7-8-18(2)14(4-5-16(18)21)13(15)6-9-20(19,23)12-17/h13-15,22-23H,4-12H2,1-3H3/t13-,14-,15-,17+,18-,19+,20+/m0/s1
InChIKeyNNWYBSFJYUGWOY-ZWOHWCSTSA-N
MW320.47 g/mol
LogP3.46
Rot. Bonds

About (3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 101488154) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID101488154
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@]2(O)C1
InChIInChI=1S/C20H32O3/c1-17(22)10-11-19(3)15-7-8-18(2)14(4-5-16(18)21)13(15)6-9-20(19,23)12-17/h13-15,22-23H,4-12H2,1-3H3/t13-,14-,15-,17+,18-,19+,20+/m0/s1
InChIKeyNNWYBSFJYUGWOY-ZWOHWCSTSA-N
XLogP3.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3R,5R,8R,9S,10R,13S,14S)-5-hydroxy-3,10,13-trimethyl-3-(4,4,4-trifluoro-3-oxobutoxy)-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 101488156
(3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 92523749
(5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 67924819
(3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87710172
(5S,8R,9R,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173215050
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
(5S,8R,9S,10S,13R,14R)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 11868100
(5R,8R,9S,10S,13R,14S)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 11867637
(5R,8S,9R,10R,13R,14R)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 124911023
5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 2748270
(4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one
CID 132523878

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 101488154) is (3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@]2(O)C1.
What is the InChIKey of (3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is NNWYBSFJYUGWOY-ZWOHWCSTSA-N. The full InChI is InChI=1S/C20H32O3/c1-17(22)10-11-19(3)15-7-8-18(2)14(4-5-16(18)21)13(15)6-9-20(19,23)12-17/h13-15,22-23H,4-12H2,1-3H3/t13-,14-,15-,17+,18-,19+,20+/m0/s1.
What are the key properties of (3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 320.47 g/mol, XLogP of 3.46, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 101488154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).