(3S,5S,6R,8S,9S,10R,13S,14S,17S)-6-methoxy-10,13-dimethyl-17-(phenylmethoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H42O3 — CID 86731976

IUPAC(3S,5S,6R,8S,9S,10R,13S,14S,17S)-6-methoxy-10,13-dimethyl-17-(phenylmethoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](COCc4ccccc4)CC[C@@H]23)[C@@]2(C)CC[C@H](O)C[C@H]12
InChIInChI=1S/C28H42O3/c1-27-14-12-24-22(16-26(30-3)25-15-21(29)11-13-28(24,25)2)23(27)10-9-20(27)18-31-17-19-7-5-4-6-8-19/h4-8,20-26,29H,9-18H2,1-3H3/t20-,21+,22+,23+,24+,25-,26-,27-,28-/m1/s1
InChIKeyROLCDNWJIQTBRB-SGHCFVSHSA-N
MW426.64 g/mol
LogP5.85
Rot. Bonds5

About (3S,5S,6R,8S,9S,10R,13S,14S,17S)-6-methoxy-10,13-dimethyl-17-(phenylmethoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,6R,8S,9S,10R,13S,14S,17S)-6-methoxy-10,13-dimethyl-17-(phenylmethoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 86731976) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is (3S,5S,6R,8S,9S,10R,13S,14S,17S)-6-methoxy-10,13-dimethyl-17-(phenylmethoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,6R,8S,9S,10R,13S,14S,17S)-6-methoxy-10,13-dimethyl-17-(phenylmethoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID86731976
Molecular FormulaC28H42O3
Molecular Weight426.64 g/mol
Exact Mass426.31
IUPAC Name(3S,5S,6R,8S,9S,10R,13S,14S,17S)-6-methoxy-10,13-dimethyl-17-(phenylmethoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](COCc4ccccc4)CC[C@@H]23)[C@@]2(C)CC[C@H](O)C[C@H]12
InChIInChI=1S/C28H42O3/c1-27-14-12-24-22(16-26(30-3)25-15-21(29)11-13-28(24,25)2)23(27)10-9-20(27)18-31-17-19-7-5-4-6-8-19/h4-8,20-26,29H,9-18H2,1-3H3/t20-,21+,22+,23+,24+,25-,26-,27-,28-/m1/s1
InChIKeyROLCDNWJIQTBRB-SGHCFVSHSA-N
XLogP5.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,5S,6R,8S,9S,10R,13S,14S,17S)-6-methoxy-10,13-dimethyl-17-(phenylmethoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3R,5S,6R,8S,9S,10R,13S,14S,17S)-6-methoxy-10,13-dimethyl-17-(phenylmethoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 86731979
(3S,5R,6S,8R,9R,10S,13S,14R,16R)-6,16-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 78318686
(6S,9S)-17-[(2S)-2-hydroxyoctan-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144955617
(10S,13R)-17-(2-hydroxy-4-phenylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170098332
(3S,5S,6S,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 59890137
(3S,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 151314110
(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(3-nitrophenyl)methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 22862551
(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-(3-methoxyphenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 56846928
(3S,5S,8S,9S,10S,13S,14R,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868913
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57118598
17-(4-hydroxy-4-phenylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142332453
benzyl 4-[(3R,6E,7S,10R,13R,17S)-6-ethylidene-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 131999471

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R,8S,9S,10R,13S,14S,17S)-6-methoxy-10,13-dimethyl-17-(phenylmethoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,6R,8S,9S,10R,13S,14S,17S)-6-methoxy-10,13-dimethyl-17-(phenylmethoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 86731976) is (3S,5S,6R,8S,9S,10R,13S,14S,17S)-6-methoxy-10,13-dimethyl-17-(phenylmethoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,6R,8S,9S,10R,13S,14S,17S)-6-methoxy-10,13-dimethyl-17-(phenylmethoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,6R,8S,9S,10R,13S,14S,17S)-6-methoxy-10,13-dimethyl-17-(phenylmethoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](COCc4ccccc4)CC[C@@H]23)[C@@]2(C)CC[C@H](O)C[C@H]12.
What is the InChIKey of (3S,5S,6R,8S,9S,10R,13S,14S,17S)-6-methoxy-10,13-dimethyl-17-(phenylmethoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is ROLCDNWJIQTBRB-SGHCFVSHSA-N. The full InChI is InChI=1S/C28H42O3/c1-27-14-12-24-22(16-26(30-3)25-15-21(29)11-13-28(24,25)2)23(27)10-9-20(27)18-31-17-19-7-5-4-6-8-19/h4-8,20-26,29H,9-18H2,1-3H3/t20-,21+,22+,23+,24+,25-,26-,27-,28-/m1/s1.
What are the key properties of (3S,5S,6R,8S,9S,10R,13S,14S,17S)-6-methoxy-10,13-dimethyl-17-(phenylmethoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,6R,8S,9S,10R,13S,14S,17S)-6-methoxy-10,13-dimethyl-17-(phenylmethoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 426.64 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R,8S,9S,10R,13S,14S,17S)-6-methoxy-10,13-dimethyl-17-(phenylmethoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 86731976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).