(5S,9R,10R,13S,14R,17S)-17-acetyl-3,3-dimethoxy-10,13-dimethyl-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C23H34O4 — CID 156581642

IUPAC(5S,9R,10R,13S,14R,17S)-17-acetyl-3,3-dimethoxy-10,13-dimethyl-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCOC1(OC)CC[C@@]2(C)[C@H](C1)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]12
InChIInChI=1S/C23H34O4/c1-14(24)16-6-7-17-15-12-20(25)19-13-23(26-4,27-5)11-10-22(19,3)18(15)8-9-21(16,17)2/h12,16-19H,6-11,13H2,1-5H3/t16-,17+,18+,19-,21-,22-/m1/s1
InChIKeyAXWFOQMABDNGAW-UQXDBHSJSA-N
MW374.52 g/mol
LogP4.32
Rot. Bonds3

About (5S,9R,10R,13S,14R,17S)-17-acetyl-3,3-dimethoxy-10,13-dimethyl-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

(5S,9R,10R,13S,14R,17S)-17-acetyl-3,3-dimethoxy-10,13-dimethyl-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 156581642) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (5S,9R,10R,13S,14R,17S)-17-acetyl-3,3-dimethoxy-10,13-dimethyl-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(5S,9R,10R,13S,14R,17S)-17-acetyl-3,3-dimethoxy-10,13-dimethyl-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID156581642
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(5S,9R,10R,13S,14R,17S)-17-acetyl-3,3-dimethoxy-10,13-dimethyl-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCOC1(OC)CC[C@@]2(C)[C@H](C1)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]12
InChIInChI=1S/C23H34O4/c1-14(24)16-6-7-17-15-12-20(25)19-13-23(26-4,27-5)11-10-22(19,3)18(15)8-9-21(16,17)2/h12,16-19H,6-11,13H2,1-5H3/t16-,17+,18+,19-,21-,22-/m1/s1
InChIKeyAXWFOQMABDNGAW-UQXDBHSJSA-N
XLogP4.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (5S,9R,10R,13S,14R,17S)-17-acetyl-3,3-dimethoxy-10,13-dimethyl-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,9R,10R,13S,14R,17S)-17-acetyl-3,3-dimethoxy-10,13-dimethyl-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (5S,9R,10R,13S,14R,17S)-17-acetyl-3,3-dimethoxy-10,13-dimethyl-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 156581642) is (5S,9R,10R,13S,14R,17S)-17-acetyl-3,3-dimethoxy-10,13-dimethyl-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (5S,9R,10R,13S,14R,17S)-17-acetyl-3,3-dimethoxy-10,13-dimethyl-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (5S,9R,10R,13S,14R,17S)-17-acetyl-3,3-dimethoxy-10,13-dimethyl-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is COC1(OC)CC[C@@]2(C)[C@H](C1)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]12.
What is the InChIKey of (5S,9R,10R,13S,14R,17S)-17-acetyl-3,3-dimethoxy-10,13-dimethyl-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is AXWFOQMABDNGAW-UQXDBHSJSA-N. The full InChI is InChI=1S/C23H34O4/c1-14(24)16-6-7-17-15-12-20(25)19-13-23(26-4,27-5)11-10-22(19,3)18(15)8-9-21(16,17)2/h12,16-19H,6-11,13H2,1-5H3/t16-,17+,18+,19-,21-,22-/m1/s1.
What are the key properties of (5S,9R,10R,13S,14R,17S)-17-acetyl-3,3-dimethoxy-10,13-dimethyl-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
(5S,9R,10R,13S,14R,17S)-17-acetyl-3,3-dimethoxy-10,13-dimethyl-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 374.52 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9R,10R,13S,14R,17S)-17-acetyl-3,3-dimethoxy-10,13-dimethyl-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 156581642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).