(3R,5R,8S,9R,10S,13S,14S)-3-hydroxy-3,13,17,17-tetramethyl-2,4,5,6,7,8,9,10,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

C21H34O2 — CID 161493322

IUPAC(3R,5R,8S,9R,10S,13S,14S)-3-hydroxy-3,13,17,17-tetramethyl-2,4,5,6,7,8,9,10,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
SMILESCC1(C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C21H34O2/c1-19(2)9-8-16-15-6-5-13-11-20(3,23)10-7-14(13)18(15)17(22)12-21(16,19)4/h13-16,18,23H,5-12H2,1-4H3/t13-,14+,15+,16+,18-,20-,21+/m1/s1
InChIKeyWFWNPPCGQFNHKW-VVYVHBGLSA-N
MW318.50 g/mol
LogP4.60
Rot. Bonds

About (3R,5R,8S,9R,10S,13S,14S)-3-hydroxy-3,13,17,17-tetramethyl-2,4,5,6,7,8,9,10,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

(3R,5R,8S,9R,10S,13S,14S)-3-hydroxy-3,13,17,17-tetramethyl-2,4,5,6,7,8,9,10,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one (PubChem CID 161493322) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (3R,5R,8S,9R,10S,13S,14S)-3-hydroxy-3,13,17,17-tetramethyl-2,4,5,6,7,8,9,10,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(3R,5R,8S,9R,10S,13S,14S)-3-hydroxy-3,13,17,17-tetramethyl-2,4,5,6,7,8,9,10,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
PubChem CID161493322
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(3R,5R,8S,9R,10S,13S,14S)-3-hydroxy-3,13,17,17-tetramethyl-2,4,5,6,7,8,9,10,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
SMILESCC1(C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C21H34O2/c1-19(2)9-8-16-15-6-5-13-11-20(3,23)10-7-14(13)18(15)17(22)12-21(16,19)4/h13-16,18,23H,5-12H2,1-4H3/t13-,14+,15+,16+,18-,20-,21+/m1/s1
InChIKeyWFWNPPCGQFNHKW-VVYVHBGLSA-N
XLogP4.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3R,5S,8S,9R,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 167586188
1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 147188192
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 139408330
(3R,5R,8R,9R,10S,13S,14S,16R)-3-hydroxy-3,13,16-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 153418724
(3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 154694612
(3R,9R,14S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 142622942
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71554285
(4R,4aS,4bR,6aS,8R,10aS,10bR,12aS)-8-hydroxy-4,8,12a-trimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one
CID 166042184
(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
(2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol
CID 155396202
1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone
CID 163825803
1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone
CID 155668586

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8S,9R,10S,13S,14S)-3-hydroxy-3,13,17,17-tetramethyl-2,4,5,6,7,8,9,10,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The IUPAC name of (3R,5R,8S,9R,10S,13S,14S)-3-hydroxy-3,13,17,17-tetramethyl-2,4,5,6,7,8,9,10,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one (CID 161493322) is (3R,5R,8S,9R,10S,13S,14S)-3-hydroxy-3,13,17,17-tetramethyl-2,4,5,6,7,8,9,10,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (3R,5R,8S,9R,10S,13S,14S)-3-hydroxy-3,13,17,17-tetramethyl-2,4,5,6,7,8,9,10,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The canonical SMILES for (3R,5R,8S,9R,10S,13S,14S)-3-hydroxy-3,13,17,17-tetramethyl-2,4,5,6,7,8,9,10,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one is CC1(C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3C(=O)C[C@@]21C.
What is the InChIKey of (3R,5R,8S,9R,10S,13S,14S)-3-hydroxy-3,13,17,17-tetramethyl-2,4,5,6,7,8,9,10,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The InChIKey is WFWNPPCGQFNHKW-VVYVHBGLSA-N. The full InChI is InChI=1S/C21H34O2/c1-19(2)9-8-16-15-6-5-13-11-20(3,23)10-7-14(13)18(15)17(22)12-21(16,19)4/h13-16,18,23H,5-12H2,1-4H3/t13-,14+,15+,16+,18-,20-,21+/m1/s1.
What are the key properties of (3R,5R,8S,9R,10S,13S,14S)-3-hydroxy-3,13,17,17-tetramethyl-2,4,5,6,7,8,9,10,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
(3R,5R,8S,9R,10S,13S,14S)-3-hydroxy-3,13,17,17-tetramethyl-2,4,5,6,7,8,9,10,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one has a molecular weight of 318.50 g/mol, XLogP of 4.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8S,9R,10S,13S,14S)-3-hydroxy-3,13,17,17-tetramethyl-2,4,5,6,7,8,9,10,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 161493322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).