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

C23H38O2 — CID 163383690

IUPAC(3R,5R,8R,9R,10S,13S,14S,17R)-17-[2-(hydroxymethyl)cyclopropyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4CC4CO)CC[C@@H]32)C1
InChIInChI=1S/C23H38O2/c1-22(25)9-7-16-14(12-22)3-4-18-17(16)8-10-23(2)20(18)5-6-21(23)19-11-15(19)13-24/h14-21,24-25H,3-13H2,1-2H3/t14-,15?,16+,17-,18-,19?,20+,21-,22-,23+/m1/s1
InChIKeyLYTWEOXDCQFPJI-IPFRMUJWSA-N
MW346.56 g/mol
LogP4.63
Rot. Bonds2

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

(3R,5R,8R,9R,10S,13S,14S,17R)-17-[2-(hydroxymethyl)cyclopropyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 163383690) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,17R)-17-[2-(hydroxymethyl)cyclopropyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8R,9R,10S,13S,14S,17R)-17-[2-(hydroxymethyl)cyclopropyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID163383690
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name(3R,5R,8R,9R,10S,13S,14S,17R)-17-[2-(hydroxymethyl)cyclopropyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4CC4CO)CC[C@@H]32)C1
InChIInChI=1S/C23H38O2/c1-22(25)9-7-16-14(12-22)3-4-18-17(16)8-10-23(2)20(18)5-6-21(23)19-11-15(19)13-24/h14-21,24-25H,3-13H2,1-2H3/t14-,15?,16+,17-,18-,19?,20+,21-,22-,23+/m1/s1
InChIKeyLYTWEOXDCQFPJI-IPFRMUJWSA-N
XLogP4.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3R,5R,8R,9R,13S,14S,17S)-17-(hydroxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163555255
(3R,8R,9R,10S,13S,14S,17S)-17-(hydroxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146297452
(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 153422632
1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 161359567
(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659382
2-[(3R,5R,8R,10S,13R,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 146659376
1-[(3R,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 162747360
2-bromo-1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 158242975
2-bromo-1-[(3R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 147631319
(3S,5R,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442709
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
(1R,2S,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carboxamide
CID 163723871

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17R)-17-[2-(hydroxymethyl)cyclopropyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17R)-17-[2-(hydroxymethyl)cyclopropyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 163383690) is (3R,5R,8R,9R,10S,13S,14S,17R)-17-[2-(hydroxymethyl)cyclopropyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,9R,10S,13S,14S,17R)-17-[2-(hydroxymethyl)cyclopropyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,9R,10S,13S,14S,17R)-17-[2-(hydroxymethyl)cyclopropyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4CC4CO)CC[C@@H]32)C1.
What is the InChIKey of (3R,5R,8R,9R,10S,13S,14S,17R)-17-[2-(hydroxymethyl)cyclopropyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is LYTWEOXDCQFPJI-IPFRMUJWSA-N. The full InChI is InChI=1S/C23H38O2/c1-22(25)9-7-16-14(12-22)3-4-18-17(16)8-10-23(2)20(18)5-6-21(23)19-11-15(19)13-24/h14-21,24-25H,3-13H2,1-2H3/t14-,15?,16+,17-,18-,19?,20+,21-,22-,23+/m1/s1.
What are the key properties of (3R,5R,8R,9R,10S,13S,14S,17R)-17-[2-(hydroxymethyl)cyclopropyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,9R,10S,13S,14S,17R)-17-[2-(hydroxymethyl)cyclopropyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 346.56 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,10S,13S,14S,17R)-17-[2-(hydroxymethyl)cyclopropyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 163383690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).