(3S,6S,9R,10R,13R,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol

C26H42O4 — CID 10502145

IUPAC(3S,6S,9R,10R,13R,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
SMILESCC(/C=C/[C@@H](C)[C@H]1C[C@@H](O)C2=C3C[C@H](O)C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CO
InChIInChI=1S/C26H42O4/c1-15(14-27)5-6-16(2)20-13-23(30)24-18-12-22(29)21-11-17(28)7-9-25(21,3)19(18)8-10-26(20,24)4/h5-6,15-17,19-23,27-30H,7-14H2,1-4H3/b6-5+/t15?,16-,17+,19+,20-,21?,22+,23-,25-,26-/m1/s1
InChIKeyZAZQQOOBLLITLN-SKWUEVISSA-N
MW418.62 g/mol
LogP3.83
Rot. Bonds4

About (3S,6S,9R,10R,13R,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol

(3S,6S,9R,10R,13R,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol (PubChem CID 10502145) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is (3S,6S,9R,10R,13R,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol.

Molecular Properties

Compound Name(3S,6S,9R,10R,13R,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
PubChem CID10502145
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name(3S,6S,9R,10R,13R,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
SMILESCC(/C=C/[C@@H](C)[C@H]1C[C@@H](O)C2=C3C[C@H](O)C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CO
InChIInChI=1S/C26H42O4/c1-15(14-27)5-6-16(2)20-13-23(30)24-18-12-22(29)21-11-17(28)7-9-25(21,3)19(18)8-10-26(20,24)4/h5-6,15-17,19-23,27-30H,7-14H2,1-4H3/b6-5+/t15?,16-,17+,19+,20-,21?,22+,23-,25-,26-/m1/s1
InChIKeyZAZQQOOBLLITLN-SKWUEVISSA-N
XLogP3.83
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,6S,9R,10R,13R,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,10R,13R,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol?
The IUPAC name of (3S,6S,9R,10R,13R,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol (CID 10502145) is (3S,6S,9R,10R,13R,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol.
What is the SMILES notation for (3S,6S,9R,10R,13R,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol?
The canonical SMILES for (3S,6S,9R,10R,13R,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol is CC(/C=C/[C@@H](C)[C@H]1C[C@@H](O)C2=C3C[C@H](O)C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CO.
What is the InChIKey of (3S,6S,9R,10R,13R,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol?
The InChIKey is ZAZQQOOBLLITLN-SKWUEVISSA-N. The full InChI is InChI=1S/C26H42O4/c1-15(14-27)5-6-16(2)20-13-23(30)24-18-12-22(29)21-11-17(28)7-9-25(21,3)19(18)8-10-26(20,24)4/h5-6,15-17,19-23,27-30H,7-14H2,1-4H3/b6-5+/t15?,16-,17+,19+,20-,21?,22+,23-,25-,26-/m1/s1.
What are the key properties of (3S,6S,9R,10R,13R,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol?
(3S,6S,9R,10R,13R,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol has a molecular weight of 418.62 g/mol, XLogP of 3.83, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,10R,13R,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol is sourced from PubChem (CID 10502145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).