(8S,11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C32H39NO3 — CID 166881929

IUPAC(8S,11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CCC2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(CN4CCOCC4)cc3)C[C@@]21C
InChIInChI=1S/C32H39NO3/c1-3-13-32(35)14-12-29-27-10-8-24-19-25(34)9-11-26(24)30(27)28(20-31(29,32)2)23-6-4-22(5-7-23)21-33-15-17-36-18-16-33/h4-7,19,27-29,35H,8-12,14-18,20-21H2,1-2H3/t27-,28+,29?,31-,32-/m0/s1
InChIKeyFJHQGGGGKOUODY-ITQQINFOSA-N
MW485.67 g/mol
LogP5.17
Rot. Bonds3

About (8S,11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 166881929) has the molecular formula C32H39NO3 and a molecular weight of 485.67 g/mol. Its IUPAC name is (8S,11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID166881929
Molecular FormulaC32H39NO3
Molecular Weight485.67 g/mol
Exact Mass485.29
IUPAC Name(8S,11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CCC2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(CN4CCOCC4)cc3)C[C@@]21C
InChIInChI=1S/C32H39NO3/c1-3-13-32(35)14-12-29-27-10-8-24-19-25(34)9-11-26(24)30(27)28(20-31(29,32)2)23-6-4-22(5-7-23)21-33-15-17-36-18-16-33/h4-7,19,27-29,35H,8-12,14-18,20-21H2,1-2H3/t27-,28+,29?,31-,32-/m0/s1
InChIKeyFJHQGGGGKOUODY-ITQQINFOSA-N
XLogP5.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-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,11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 166881929) is (8S,11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-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,11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-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)CCC2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(CN4CCOCC4)cc3)C[C@@]21C.
What is the InChIKey of (8S,11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is FJHQGGGGKOUODY-ITQQINFOSA-N. The full InChI is InChI=1S/C32H39NO3/c1-3-13-32(35)14-12-29-27-10-8-24-19-25(34)9-11-26(24)30(27)28(20-31(29,32)2)23-6-4-22(5-7-23)21-33-15-17-36-18-16-33/h4-7,19,27-29,35H,8-12,14-18,20-21H2,1-2H3/t27-,28+,29?,31-,32-/m0/s1.
What are the key properties of (8S,11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 485.67 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 166881929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).