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

C28H50O2 — CID 145230574

IUPAC(3S,5S,8R,9R,10S,13R,14R,17R)-17-[(2R,6R)-6-hydroxyheptan-2-yl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CCC[C@@H](C)O)[C@H]1CC[C@H]2[C@]3(C)CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H50O2/c1-19(8-7-9-20(2)29)22-10-11-23-27(22,5)15-13-24-26(4)17-16-25(3,30)18-21(26)12-14-28(23,24)6/h19-24,29-30H,7-18H2,1-6H3/t19-,20-,21+,22-,23-,24-,25+,26+,27-,28+/m1/s1
InChIKeyGGTCJKBFHIUSPE-FHVAOHAGSA-N
MW418.71 g/mol
LogP6.97
Rot. Bonds5

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

(3S,5S,8R,9R,10S,13R,14R,17R)-17-[(2R,6R)-6-hydroxyheptan-2-yl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 145230574) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is (3S,5S,8R,9R,10S,13R,14R,17R)-17-[(2R,6R)-6-hydroxyheptan-2-yl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8R,9R,10S,13R,14R,17R)-17-[(2R,6R)-6-hydroxyheptan-2-yl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID145230574
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Name(3S,5S,8R,9R,10S,13R,14R,17R)-17-[(2R,6R)-6-hydroxyheptan-2-yl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CCC[C@@H](C)O)[C@H]1CC[C@H]2[C@]3(C)CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H50O2/c1-19(8-7-9-20(2)29)22-10-11-23-27(22,5)15-13-24-26(4)17-16-25(3,30)18-21(26)12-14-28(23,24)6/h19-24,29-30H,7-18H2,1-6H3/t19-,20-,21+,22-,23-,24-,25+,26+,27-,28+/m1/s1
InChIKeyGGTCJKBFHIUSPE-FHVAOHAGSA-N
XLogP6.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
(3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,8,10,13-tetramethyl-1,2,4,5,6,7,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 145439269
(3R,5S,8R,9R,10S,13S,14S,17S)-17-[1-hydroxy-2-(4-methylsulfonylpyrazol-1-yl)ethyl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163547648
(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 135209405
(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-7,7,7-trifluoroheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 135212305
(5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol
CID 125031526
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159102593
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159102592
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 22950348
(3S)-17-[(2R)-5-hydroxy-8-methoxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 144728649
(1S,2S)-2-[(3R,5S,8R,9R,10S,13R,14R,17R)-3-ethyl-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpropan-1-ol
CID 142332624
(3S,5S,8S,9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,8-diol
CID 10047661

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9R,10S,13R,14R,17R)-17-[(2R,6R)-6-hydroxyheptan-2-yl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8R,9R,10S,13R,14R,17R)-17-[(2R,6R)-6-hydroxyheptan-2-yl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 145230574) is (3S,5S,8R,9R,10S,13R,14R,17R)-17-[(2R,6R)-6-hydroxyheptan-2-yl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8R,9R,10S,13R,14R,17R)-17-[(2R,6R)-6-hydroxyheptan-2-yl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8R,9R,10S,13R,14R,17R)-17-[(2R,6R)-6-hydroxyheptan-2-yl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](CCC[C@@H](C)O)[C@H]1CC[C@H]2[C@]3(C)CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (3S,5S,8R,9R,10S,13R,14R,17R)-17-[(2R,6R)-6-hydroxyheptan-2-yl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is GGTCJKBFHIUSPE-FHVAOHAGSA-N. The full InChI is InChI=1S/C28H50O2/c1-19(8-7-9-20(2)29)22-10-11-23-27(22,5)15-13-24-26(4)17-16-25(3,30)18-21(26)12-14-28(23,24)6/h19-24,29-30H,7-18H2,1-6H3/t19-,20-,21+,22-,23-,24-,25+,26+,27-,28+/m1/s1.
What are the key properties of (3S,5S,8R,9R,10S,13R,14R,17R)-17-[(2R,6R)-6-hydroxyheptan-2-yl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,8R,9R,10S,13R,14R,17R)-17-[(2R,6R)-6-hydroxyheptan-2-yl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 418.71 g/mol, XLogP of 6.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9R,10S,13R,14R,17R)-17-[(2R,6R)-6-hydroxyheptan-2-yl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 145230574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).