(1S,3R,9S,10R,13S,14S)-17-[(1R)-1-[(Z)-4-hydroxy-4-methylpent-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol

C27H40O4 — CID 70008400

IUPAC(1S,3R,9S,10R,13S,14S)-17-[(1R)-1-[(Z)-4-hydroxy-4-methylpent-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
SMILESC[C@@H](OC/C=C\C(C)(C)O)C1=CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H40O4/c1-17(31-14-6-12-25(2,3)30)21-9-10-22-20-8-7-18-15-19(28)16-24(29)27(18,5)23(20)11-13-26(21,22)4/h6-9,12,17,19,22-24,28-30H,10-11,13-16H2,1-5H3/b12-6-/t17-,19-,22+,23+,24+,26-,27+/m1/s1
InChIKeyFAFMDBBMJVCFRV-AANGLTRRSA-N
MW428.61 g/mol
LogP4.47
Rot. Bonds5

About (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-[(Z)-4-hydroxy-4-methylpent-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol

(1S,3R,9S,10R,13S,14S)-17-[(1R)-1-[(Z)-4-hydroxy-4-methylpent-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol (PubChem CID 70008400) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-[(Z)-4-hydroxy-4-methylpent-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol.

Molecular Properties

Compound Name(1S,3R,9S,10R,13S,14S)-17-[(1R)-1-[(Z)-4-hydroxy-4-methylpent-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
PubChem CID70008400
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name(1S,3R,9S,10R,13S,14S)-17-[(1R)-1-[(Z)-4-hydroxy-4-methylpent-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
SMILESC[C@@H](OC/C=C\C(C)(C)O)C1=CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H40O4/c1-17(31-14-6-12-25(2,3)30)21-9-10-22-20-8-7-18-15-19(28)16-24(29)27(18,5)23(20)11-13-26(21,22)4/h6-9,12,17,19,22-24,28-30H,10-11,13-16H2,1-5H3/b12-6-/t17-,19-,22+,23+,24+,26-,27+/m1/s1
InChIKeyFAFMDBBMJVCFRV-AANGLTRRSA-N
XLogP4.47
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-[(Z)-4-hydroxy-4-methylpent-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-[(Z)-4-hydroxy-4-methylpent-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
The IUPAC name of (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-[(Z)-4-hydroxy-4-methylpent-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol (CID 70008400) is (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-[(Z)-4-hydroxy-4-methylpent-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol.
What is the SMILES notation for (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-[(Z)-4-hydroxy-4-methylpent-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
The canonical SMILES for (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-[(Z)-4-hydroxy-4-methylpent-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol is C[C@@H](OC/C=C\C(C)(C)O)C1=CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-[(Z)-4-hydroxy-4-methylpent-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
The InChIKey is FAFMDBBMJVCFRV-AANGLTRRSA-N. The full InChI is InChI=1S/C27H40O4/c1-17(31-14-6-12-25(2,3)30)21-9-10-22-20-8-7-18-15-19(28)16-24(29)27(18,5)23(20)11-13-26(21,22)4/h6-9,12,17,19,22-24,28-30H,10-11,13-16H2,1-5H3/b12-6-/t17-,19-,22+,23+,24+,26-,27+/m1/s1.
What are the key properties of (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-[(Z)-4-hydroxy-4-methylpent-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
(1S,3R,9S,10R,13S,14S)-17-[(1R)-1-[(Z)-4-hydroxy-4-methylpent-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol has a molecular weight of 428.61 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-[(Z)-4-hydroxy-4-methylpent-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol is sourced from PubChem (CID 70008400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).