(2S,3R,5S,9R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol

C28H46O3 — CID 156582832

IUPAC(2S,3R,5S,9R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(C)C
InChIInChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)21-11-12-22-20-10-9-19-13-24(29)25(30)15-27(19,5)23(20)14-26(31)28(21,22)6/h10,16,18-19,21-26,29-31H,3,7-9,11-15H2,1-2,4-6H3/t18-,19+,21-,22+,23+,24-,25+,26+,27+,28-/m1/s1
InChIKeyPZFLLPAODZLJIV-GKTHOFNDSA-N
MW430.67 g/mol
LogP5.50
Rot. Bonds5

About (2S,3R,5S,9R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol

(2S,3R,5S,9R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol (PubChem CID 156582832) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is (2S,3R,5S,9R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol.

Molecular Properties

Compound Name(2S,3R,5S,9R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
PubChem CID156582832
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name(2S,3R,5S,9R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(C)C
InChIInChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)21-11-12-22-20-10-9-19-13-24(29)25(30)15-27(19,5)23(20)14-26(31)28(21,22)6/h10,16,18-19,21-26,29-31H,3,7-9,11-15H2,1-2,4-6H3/t18-,19+,21-,22+,23+,24-,25+,26+,27+,28-/m1/s1
InChIKeyPZFLLPAODZLJIV-GKTHOFNDSA-N
XLogP5.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3R,5S,9R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,9R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol?
The IUPAC name of (2S,3R,5S,9R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol (CID 156582832) is (2S,3R,5S,9R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol.
What is the SMILES notation for (2S,3R,5S,9R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol?
The canonical SMILES for (2S,3R,5S,9R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol is C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(C)C.
What is the InChIKey of (2S,3R,5S,9R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol?
The InChIKey is PZFLLPAODZLJIV-GKTHOFNDSA-N. The full InChI is InChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)21-11-12-22-20-10-9-19-13-24(29)25(30)15-27(19,5)23(20)14-26(31)28(21,22)6/h10,16,18-19,21-26,29-31H,3,7-9,11-15H2,1-2,4-6H3/t18-,19+,21-,22+,23+,24-,25+,26+,27+,28-/m1/s1.
What are the key properties of (2S,3R,5S,9R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol?
(2S,3R,5S,9R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol has a molecular weight of 430.67 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,9R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol is sourced from PubChem (CID 156582832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).