(5S,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

C29H46O3 — CID 162903453

IUPAC(5S,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILESCC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C)C(C)C
InChIInChI=1S/C29H46O3/c1-7-19(17(2)3)9-8-18(4)22-10-11-23-21-15-25(31)24-14-20(30)12-13-28(24,5)27(21)26(32)16-29(22,23)6/h8-9,17-19,21-24,26-27,32H,7,10-16H2,1-6H3/b9-8+/t18-,19-,21+,22-,23+,24-,26-,27-,28+,29-/m1/s1
InChIKeyHSSRDENIUYAQMO-LJSCIHPNSA-N
MW442.68 g/mol
LogP6.24
Rot. Bonds5

About (5S,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

(5S,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione (PubChem CID 162903453) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is (5S,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione.

Molecular Properties

Compound Name(5S,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
PubChem CID162903453
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name(5S,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILESCC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C)C(C)C
InChIInChI=1S/C29H46O3/c1-7-19(17(2)3)9-8-18(4)22-10-11-23-21-15-25(31)24-14-20(30)12-13-28(24,5)27(21)26(32)16-29(22,23)6/h8-9,17-19,21-24,26-27,32H,7,10-16H2,1-6H3/b9-8+/t18-,19-,21+,22-,23+,24-,26-,27-,28+,29-/m1/s1
InChIKeyHSSRDENIUYAQMO-LJSCIHPNSA-N
XLogP6.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
The IUPAC name of (5S,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione (CID 162903453) is (5S,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione.
What is the SMILES notation for (5S,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
The canonical SMILES for (5S,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione is CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C)C(C)C.
What is the InChIKey of (5S,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
The InChIKey is HSSRDENIUYAQMO-LJSCIHPNSA-N. The full InChI is InChI=1S/C29H46O3/c1-7-19(17(2)3)9-8-18(4)22-10-11-23-21-15-25(31)24-14-20(30)12-13-28(24,5)27(21)26(32)16-29(22,23)6/h8-9,17-19,21-24,26-27,32H,7,10-16H2,1-6H3/b9-8+/t18-,19-,21+,22-,23+,24-,26-,27-,28+,29-/m1/s1.
What are the key properties of (5S,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
(5S,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione has a molecular weight of 442.68 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione is sourced from PubChem (CID 162903453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).