(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

C28H50O2 — CID 10047661

IUPAC(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
SMILESCC(C)C(C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3CC[C@]12O
InChIInChI=1S/C28H50O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-27(23,6)15-13-25-26(5)14-12-22(29)17-21(26)11-16-28(24,25)30/h18-25,29-30H,7-17H2,1-6H3/t19?,20-,21+,22+,23-,24-,25-,26+,27-,28-/m1/s1
InChIKeyLCOFVTAABANRPR-TZJCOKNRSA-N
MW418.71 g/mol
LogP6.83
Rot. Bonds5

About (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

(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 (PubChem CID 10047661) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10047661
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Name(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
SMILESCC(C)C(C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3CC[C@]12O
InChIInChI=1S/C28H50O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-27(23,6)15-13-25-26(5)14-12-22(29)17-21(26)11-16-28(24,25)30/h18-25,29-30H,7-17H2,1-6H3/t19?,20-,21+,22+,23-,24-,25-,26+,27-,28-/m1/s1
InChIKeyLCOFVTAABANRPR-TZJCOKNRSA-N
XLogP6.83
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 ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2R,5S)-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-3,7,8-triol
CID 125030351
(3R,5S,8R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-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 125029996
(3R,5S)-17-(5,6-dimethylheptan-2-yl)-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 23425988
(3S,8R,10S,13R)-17-[(5R)-5,6-dimethylheptan-2-yl]-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 46783688
(3R,5R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-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 91750284
(5S,11R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 45044460
(3R,5S,8S,9R,10S,11R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 125032195
(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66739311
(3R,5R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162948478
(4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14R)-3,7-dihydroxy-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 170205105
2-[4-(3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid
CID 5228190
2-[[(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
CID 124823768

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C(C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3CC[C@]12O.
What is the InChIKey of (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?
The InChIKey is LCOFVTAABANRPR-TZJCOKNRSA-N. The full InChI is InChI=1S/C28H50O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-27(23,6)15-13-25-26(5)14-12-22(29)17-21(26)11-16-28(24,25)30/h18-25,29-30H,7-17H2,1-6H3/t19?,20-,21+,22+,23-,24-,25-,26+,27-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.71 g/mol, XLogP of 6.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10047661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).