(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(5-methyl-2-pyridinyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C27H31NO2 — CID 129306999

IUPAC(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(5-methyl-2-pyridinyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C)cn3)C[C@@]21C
InChIInChI=1S/C27H31NO2/c1-4-12-27(30)13-11-23-21-8-6-18-14-19(29)7-9-20(18)25(21)22(15-26(23,27)3)24-10-5-17(2)16-28-24/h5,10,14,16,21-23,30H,6-9,11,13,15H2,1-3H3/t21-,22+,23-,26-,27-/m0/s1
InChIKeyFRWVOHQPXGFYCA-VHXXJFIISA-N
MW401.55 g/mol
LogP5.04
Rot. Bonds1

About (8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(5-methyl-2-pyridinyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(5-methyl-2-pyridinyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129306999) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is (8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(5-methyl-2-pyridinyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(5-methyl-2-pyridinyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129306999
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(5-methyl-2-pyridinyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C)cn3)C[C@@]21C
InChIInChI=1S/C27H31NO2/c1-4-12-27(30)13-11-23-21-8-6-18-14-19(29)7-9-20(18)25(21)22(15-26(23,27)3)24-10-5-17(2)16-28-24/h5,10,14,16,21-23,30H,6-9,11,13,15H2,1-3H3/t21-,22+,23-,26-,27-/m0/s1
InChIKeyFRWVOHQPXGFYCA-VHXXJFIISA-N
XLogP5.04
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(5-methyl-2-pyridinyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(5-methyl-2-pyridinyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(5-methyl-2-pyridinyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129306999) is (8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(5-methyl-2-pyridinyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(5-methyl-2-pyridinyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(5-methyl-2-pyridinyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C)cn3)C[C@@]21C.
What is the InChIKey of (8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(5-methyl-2-pyridinyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is FRWVOHQPXGFYCA-VHXXJFIISA-N. The full InChI is InChI=1S/C27H31NO2/c1-4-12-27(30)13-11-23-21-8-6-18-14-19(29)7-9-20(18)25(21)22(15-26(23,27)3)24-10-5-17(2)16-28-24/h5,10,14,16,21-23,30H,6-9,11,13,15H2,1-3H3/t21-,22+,23-,26-,27-/m0/s1.
What are the key properties of (8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(5-methyl-2-pyridinyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(5-methyl-2-pyridinyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 401.55 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(5-methyl-2-pyridinyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129306999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).