(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-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]phenanthrene-3,6-diol

C27H48O3 — CID 70693211

IUPAC(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-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]phenanthrene-3,6-diol
SMILESCC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H48O3/c1-17(2)7-6-12-27(5,30)24-9-8-20-19-16-23(29)22-15-18(28)10-13-25(22,3)21(19)11-14-26(20,24)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25+,26-,27-/m0/s1
InChIKeyZOMKSZCIFXYBAD-FLVCZDKCSA-N
MW420.68 g/mol
LogP5.55
Rot. Bonds5

About (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-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]phenanthrene-3,6-diol

(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-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]phenanthrene-3,6-diol (PubChem CID 70693211) has the molecular formula C27H48O3 and a molecular weight of 420.68 g/mol. Its IUPAC name is (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-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]phenanthrene-3,6-diol.

Molecular Properties

Compound Name(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-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]phenanthrene-3,6-diol
PubChem CID70693211
Molecular FormulaC27H48O3
Molecular Weight420.68 g/mol
Exact Mass420.36
IUPAC Name(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-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]phenanthrene-3,6-diol
SMILESCC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H48O3/c1-17(2)7-6-12-27(5,30)24-9-8-20-19-16-23(29)22-15-18(28)10-13-25(22,3)21(19)11-14-26(20,24)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25+,26-,27-/m0/s1
InChIKeyZOMKSZCIFXYBAD-FLVCZDKCSA-N
XLogP5.55
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-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]phenanthrene-3,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-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]phenanthrene-3,6-diol?
The IUPAC name of (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-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]phenanthrene-3,6-diol (CID 70693211) is (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-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]phenanthrene-3,6-diol.
What is the SMILES notation for (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-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]phenanthrene-3,6-diol?
The canonical SMILES for (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-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]phenanthrene-3,6-diol is CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-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]phenanthrene-3,6-diol?
The InChIKey is ZOMKSZCIFXYBAD-FLVCZDKCSA-N. The full InChI is InChI=1S/C27H48O3/c1-17(2)7-6-12-27(5,30)24-9-8-20-19-16-23(29)22-15-18(28)10-13-25(22,3)21(19)11-14-26(20,24)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25+,26-,27-/m0/s1.
What are the key properties of (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-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]phenanthrene-3,6-diol?
(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-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]phenanthrene-3,6-diol has a molecular weight of 420.68 g/mol, XLogP of 5.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-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]phenanthrene-3,6-diol is sourced from PubChem (CID 70693211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).