(3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C21H32O2 — CID 169292485

IUPAC(3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC=CC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C21H32O2/c1-3-10-21(23)12-9-15-14(13-21)4-5-17-16(15)8-11-20(2)18(17)6-7-19(20)22/h3,14-18,23H,1,4-13H2,2H3/t14-,15+,16-,17-,18+,20+,21-/m1/s1
InChIKeyWWPYKFBMQKWROA-GFIIKOOJSA-N
MW316.49 g/mol
LogP4.52
Rot. Bonds2

About (3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 169292485) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID169292485
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC=CC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C21H32O2/c1-3-10-21(23)12-9-15-14(13-21)4-5-17-16(15)8-11-20(2)18(17)6-7-19(20)22/h3,14-18,23H,1,4-13H2,2H3/t14-,15+,16-,17-,18+,20+,21-/m1/s1
InChIKeyWWPYKFBMQKWROA-GFIIKOOJSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 169292446
(3R,5R,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 146659372
(3R,5S,8R,9R,10S,13S,14S)-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]-17-one
CID 146659837
(3S,5R,8R,9R,10S,13S,14S)-3-ethyl-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158406878
(2S,3R,5S,8R,10R,13S)-2,3,13-trimethyl-5-prop-2-enyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 155359271
(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 145130066
(2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one
CID 159673476
ethane;13-methyl-3-methylidene-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 155752586
3-(dimethylamino)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 77460337
(3R,5S,9R,14S)-3-(dimethylamino)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70845515
3-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 142612967
(1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione
CID 166042235

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 169292485) is (3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is C=CC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of (3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is WWPYKFBMQKWROA-GFIIKOOJSA-N. The full InChI is InChI=1S/C21H32O2/c1-3-10-21(23)12-9-15-14(13-21)4-5-17-16(15)8-11-20(2)18(17)6-7-19(20)22/h3,14-18,23H,1,4-13H2,2H3/t14-,15+,16-,17-,18+,20+,21-/m1/s1.
What are the key properties of (3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 316.49 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 169292485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).