(11R,16R,17S)-17-acetyl-13,16-dimethyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C32H35NO2 — CID 145095707

IUPAC(11R,16R,17S)-17-acetyl-13,16-dimethyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1[C@H](C)CC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cccnc4)cc3)CC21C
InChIInChI=1S/C32H35NO2/c1-19-15-29-27-12-10-23-16-25(35)11-13-26(23)30(27)28(17-32(29,3)31(19)20(2)34)22-8-6-21(7-9-22)24-5-4-14-33-18-24/h4-9,14,16,18-19,27-29,31H,10-13,15,17H2,1-3H3/t19-,27?,28-,29?,31-,32?/m1/s1
InChIKeyCOOIERVAWZUUKN-CTAJNGJHSA-N
MW465.64 g/mol
LogP7.10
Rot. Bonds3

About (11R,16R,17S)-17-acetyl-13,16-dimethyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(11R,16R,17S)-17-acetyl-13,16-dimethyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 145095707) has the molecular formula C32H35NO2 and a molecular weight of 465.64 g/mol. Its IUPAC name is (11R,16R,17S)-17-acetyl-13,16-dimethyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11R,16R,17S)-17-acetyl-13,16-dimethyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID145095707
Molecular FormulaC32H35NO2
Molecular Weight465.64 g/mol
Exact Mass465.27
IUPAC Name(11R,16R,17S)-17-acetyl-13,16-dimethyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1[C@H](C)CC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cccnc4)cc3)CC21C
InChIInChI=1S/C32H35NO2/c1-19-15-29-27-12-10-23-16-25(35)11-13-26(23)30(27)28(17-32(29,3)31(19)20(2)34)22-8-6-21(7-9-22)24-5-4-14-33-18-24/h4-9,14,16,18-19,27-29,31H,10-13,15,17H2,1-3H3/t19-,27?,28-,29?,31-,32?/m1/s1
InChIKeyCOOIERVAWZUUKN-CTAJNGJHSA-N
XLogP7.10
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (11R,16R,17S)-17-acetyl-13,16-dimethyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,16R,17S)-17-acetyl-13,16-dimethyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (11R,16R,17S)-17-acetyl-13,16-dimethyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 145095707) is (11R,16R,17S)-17-acetyl-13,16-dimethyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11R,16R,17S)-17-acetyl-13,16-dimethyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11R,16R,17S)-17-acetyl-13,16-dimethyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC(=O)[C@H]1[C@H](C)CC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cccnc4)cc3)CC21C.
What is the InChIKey of (11R,16R,17S)-17-acetyl-13,16-dimethyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is COOIERVAWZUUKN-CTAJNGJHSA-N. The full InChI is InChI=1S/C32H35NO2/c1-19-15-29-27-12-10-23-16-25(35)11-13-26(23)30(27)28(17-32(29,3)31(19)20(2)34)22-8-6-21(7-9-22)24-5-4-14-33-18-24/h4-9,14,16,18-19,27-29,31H,10-13,15,17H2,1-3H3/t19-,27?,28-,29?,31-,32?/m1/s1.
What are the key properties of (11R,16R,17S)-17-acetyl-13,16-dimethyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(11R,16R,17S)-17-acetyl-13,16-dimethyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 465.64 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,16R,17S)-17-acetyl-13,16-dimethyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 145095707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).