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

C23H40O2 — CID 131865804

IUPAC(2S)-2-[(6S,8S,9S,10R,13S,14S,17R)-6-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
SMILESCO[C@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CO)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCCC12
InChIInChI=1S/C23H40O2/c1-15(14-24)17-8-9-18-16-13-21(25-4)20-7-5-6-11-22(20,2)19(16)10-12-23(17,18)3/h15-21,24H,5-14H2,1-4H3/t15-,16+,17-,18+,19+,20?,21+,22-,23-/m1/s1
InChIKeyDGJBFNKJPATVMV-OXIGDXFSSA-N
MW348.57 g/mol
LogP5.29
Rot. Bonds3

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

(2S)-2-[(6S,8S,9S,10R,13S,14S,17R)-6-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol (PubChem CID 131865804) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is (2S)-2-[(6S,8S,9S,10R,13S,14S,17R)-6-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(6S,8S,9S,10R,13S,14S,17R)-6-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
PubChem CID131865804
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name(2S)-2-[(6S,8S,9S,10R,13S,14S,17R)-6-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
SMILESCO[C@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CO)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCCC12
InChIInChI=1S/C23H40O2/c1-15(14-24)17-8-9-18-16-13-21(25-4)20-7-5-6-11-22(20,2)19(16)10-12-23(17,18)3/h15-21,24H,5-14H2,1-4H3/t15-,16+,17-,18+,19+,20?,21+,22-,23-/m1/s1
InChIKeyDGJBFNKJPATVMV-OXIGDXFSSA-N
XLogP5.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-ol
CID 21263896
(6S,8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 170325696
(6R,7R,8S,9S,14S)-6-ethyl-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 142450718
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 543630
(2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propan-1-ol
CID 15593576
[(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 59910680
N-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide
CID 11877545
(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol;methoxymethane
CID 69167151
(2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
CID 59043396
(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 10656193
(4R)-4-[(6S,10S,13R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 146966944
(2S,4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
CID 134268584

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6S,8S,9S,10R,13S,14S,17R)-6-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(6S,8S,9S,10R,13S,14S,17R)-6-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol (CID 131865804) is (2S)-2-[(6S,8S,9S,10R,13S,14S,17R)-6-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(6S,8S,9S,10R,13S,14S,17R)-6-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(6S,8S,9S,10R,13S,14S,17R)-6-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol is CO[C@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CO)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCCC12.
What is the InChIKey of (2S)-2-[(6S,8S,9S,10R,13S,14S,17R)-6-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol?
The InChIKey is DGJBFNKJPATVMV-OXIGDXFSSA-N. The full InChI is InChI=1S/C23H40O2/c1-15(14-24)17-8-9-18-16-13-21(25-4)20-7-5-6-11-22(20,2)19(16)10-12-23(17,18)3/h15-21,24H,5-14H2,1-4H3/t15-,16+,17-,18+,19+,20?,21+,22-,23-/m1/s1.
What are the key properties of (2S)-2-[(6S,8S,9S,10R,13S,14S,17R)-6-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol?
(2S)-2-[(6S,8S,9S,10R,13S,14S,17R)-6-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol has a molecular weight of 348.57 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6S,8S,9S,10R,13S,14S,17R)-6-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol is sourced from PubChem (CID 131865804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).