(10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

C28H40O2 — CID 70696019

IUPAC(10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1C[C@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C28H40O2/c1-17(2)18(3)7-8-19(4)24-16-25(30)26-22-10-9-20-15-21(29)11-13-27(20,5)23(22)12-14-28(24,26)6/h7-10,15,17-19,23-25,30H,11-14,16H2,1-6H3/b8-7+/t18-,19+,23?,24+,25-,27-,28+/m0/s1
InChIKeyMMVSNLKSAHIETF-ZZAHPFGNSA-N
MW408.63 g/mol
LogP6.43
Rot. Bonds4

About (10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

(10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70696019) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is (10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID70696019
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name(10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1C[C@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C28H40O2/c1-17(2)18(3)7-8-19(4)24-16-25(30)26-22-10-9-20-15-21(29)11-13-27(20,5)23(22)12-14-28(24,26)6/h7-10,15,17-19,23-25,30H,11-14,16H2,1-6H3/b8-7+/t18-,19+,23?,24+,25-,27-,28+/m0/s1
InChIKeyMMVSNLKSAHIETF-ZZAHPFGNSA-N
XLogP6.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 70696019) is (10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1C[C@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MMVSNLKSAHIETF-ZZAHPFGNSA-N. The full InChI is InChI=1S/C28H40O2/c1-17(2)18(3)7-8-19(4)24-16-25(30)26-22-10-9-20-15-21(29)11-13-27(20,5)23(22)12-14-28(24,26)6/h7-10,15,17-19,23-25,30H,11-14,16H2,1-6H3/b8-7+/t18-,19+,23?,24+,25-,27-,28+/m0/s1.
What are the key properties of (10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
(10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 408.63 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70696019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).