(8S,11R,13R,14S,16R,17S)-17-(cyclopropylmethyl)-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

C34H39NO — CID 68577992

IUPAC(8S,11R,13R,14S,16R,17S)-17-(cyclopropylmethyl)-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
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cccnc4)cc3)C[C@]2(C)[C@H]1CC1CC1
InChIInChI=1S/C34H39NO/c1-21-16-32-29-13-11-25-18-27(36)12-14-28(25)33(29)30(19-34(32,2)31(21)17-22-5-6-22)24-9-7-23(8-10-24)26-4-3-15-35-20-26/h3-4,7-10,15,18,20-22,29-32H,5-6,11-14,16-17,19H2,1-2H3/t21-,29+,30-,31+,32+,34-/m1/s1
InChIKeyDVHCTTPEBNPOAC-YAFIRQNASA-N
MW477.69 g/mol
LogP8.31
Rot. Bonds4

About (8S,11R,13R,14S,16R,17S)-17-(cyclopropylmethyl)-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

(8S,11R,13R,14S,16R,17S)-17-(cyclopropylmethyl)-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 68577992) has the molecular formula C34H39NO and a molecular weight of 477.69 g/mol. Its IUPAC name is (8S,11R,13R,14S,16R,17S)-17-(cyclopropylmethyl)-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(8S,11R,13R,14S,16R,17S)-17-(cyclopropylmethyl)-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 CID68577992
Molecular FormulaC34H39NO
Molecular Weight477.69 g/mol
Exact Mass477.30
IUPAC Name(8S,11R,13R,14S,16R,17S)-17-(cyclopropylmethyl)-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
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cccnc4)cc3)C[C@]2(C)[C@H]1CC1CC1
InChIInChI=1S/C34H39NO/c1-21-16-32-29-13-11-25-18-27(36)12-14-28(25)33(29)30(19-34(32,2)31(21)17-22-5-6-22)24-9-7-23(8-10-24)26-4-3-15-35-20-26/h3-4,7-10,15,18,20-22,29-32H,5-6,11-14,16-17,19H2,1-2H3/t21-,29+,30-,31+,32+,34-/m1/s1
InChIKeyDVHCTTPEBNPOAC-YAFIRQNASA-N
XLogP8.31
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8S,11R,13R,14S,16R,17S)-17-(cyclopropylmethyl)-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 (8S,11R,13R,14S,16R,17S)-17-(cyclopropylmethyl)-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 (8S,11R,13R,14S,16R,17S)-17-(cyclopropylmethyl)-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 68577992) is (8S,11R,13R,14S,16R,17S)-17-(cyclopropylmethyl)-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 (8S,11R,13R,14S,16R,17S)-17-(cyclopropylmethyl)-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 (8S,11R,13R,14S,16R,17S)-17-(cyclopropylmethyl)-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 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cccnc4)cc3)C[C@]2(C)[C@H]1CC1CC1.
What is the InChIKey of (8S,11R,13R,14S,16R,17S)-17-(cyclopropylmethyl)-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 DVHCTTPEBNPOAC-YAFIRQNASA-N. The full InChI is InChI=1S/C34H39NO/c1-21-16-32-29-13-11-25-18-27(36)12-14-28(25)33(29)30(19-34(32,2)31(21)17-22-5-6-22)24-9-7-23(8-10-24)26-4-3-15-35-20-26/h3-4,7-10,15,18,20-22,29-32H,5-6,11-14,16-17,19H2,1-2H3/t21-,29+,30-,31+,32+,34-/m1/s1.
What are the key properties of (8S,11R,13R,14S,16R,17S)-17-(cyclopropylmethyl)-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?
(8S,11R,13R,14S,16R,17S)-17-(cyclopropylmethyl)-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 477.69 g/mol, XLogP of 8.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13R,14S,16R,17S)-17-(cyclopropylmethyl)-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 68577992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).