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

C33H41NO3 — CID 129307108

IUPAC(8S,11R,13S,14S,16R,17S)-17-hydroxy-13,16-dimethyl-11-[4-[(3R)-3-methylmorpholin-4-yl]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)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N4CCOC[C@H]4C)cc3)C[C@@]21C
InChIInChI=1S/C33H41NO3/c1-5-14-33(36)21(2)17-30-28-12-8-24-18-26(35)11-13-27(24)31(28)29(19-32(30,33)4)23-6-9-25(10-7-23)34-15-16-37-20-22(34)3/h6-7,9-10,18,21-22,28-30,36H,8,11-13,15-17,19-20H2,1-4H3/t21-,22-,28+,29-,30+,32+,33+/m1/s1
InChIKeyYCNMMOVYPXQOME-QZQGAOQXSA-N
MW499.70 g/mol
LogP5.81
Rot. Bonds2

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

(8S,11R,13S,14S,16R,17S)-17-hydroxy-13,16-dimethyl-11-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129307108) has the molecular formula C33H41NO3 and a molecular weight of 499.70 g/mol. Its IUPAC name is (8S,11R,13S,14S,16R,17S)-17-hydroxy-13,16-dimethyl-11-[4-[(3R)-3-methylmorpholin-4-yl]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,14S,16R,17S)-17-hydroxy-13,16-dimethyl-11-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129307108
Molecular FormulaC33H41NO3
Molecular Weight499.70 g/mol
Exact Mass499.31
IUPAC Name(8S,11R,13S,14S,16R,17S)-17-hydroxy-13,16-dimethyl-11-[4-[(3R)-3-methylmorpholin-4-yl]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)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N4CCOC[C@H]4C)cc3)C[C@@]21C
InChIInChI=1S/C33H41NO3/c1-5-14-33(36)21(2)17-30-28-12-8-24-18-26(35)11-13-27(24)31(28)29(19-32(30,33)4)23-6-9-25(10-7-23)34-15-16-37-20-22(34)3/h6-7,9-10,18,21-22,28-30,36H,8,11-13,15-17,19-20H2,1-4H3/t21-,22-,28+,29-,30+,32+,33+/m1/s1
InChIKeyYCNMMOVYPXQOME-QZQGAOQXSA-N
XLogP5.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8S,11R,13S,14S,16R,17S)-17-hydroxy-13,16-dimethyl-11-[4-[(3R)-3-methylmorpholin-4-yl]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,14S,16R,17S)-17-hydroxy-13,16-dimethyl-11-[4-[(3R)-3-methylmorpholin-4-yl]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,14S,16R,17S)-17-hydroxy-13,16-dimethyl-11-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129307108) is (8S,11R,13S,14S,16R,17S)-17-hydroxy-13,16-dimethyl-11-[4-[(3R)-3-methylmorpholin-4-yl]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,14S,16R,17S)-17-hydroxy-13,16-dimethyl-11-[4-[(3R)-3-methylmorpholin-4-yl]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,14S,16R,17S)-17-hydroxy-13,16-dimethyl-11-[4-[(3R)-3-methylmorpholin-4-yl]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)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N4CCOC[C@H]4C)cc3)C[C@@]21C.
What is the InChIKey of (8S,11R,13S,14S,16R,17S)-17-hydroxy-13,16-dimethyl-11-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is YCNMMOVYPXQOME-QZQGAOQXSA-N. The full InChI is InChI=1S/C33H41NO3/c1-5-14-33(36)21(2)17-30-28-12-8-24-18-26(35)11-13-27(24)31(28)29(19-32(30,33)4)23-6-9-25(10-7-23)34-15-16-37-20-22(34)3/h6-7,9-10,18,21-22,28-30,36H,8,11-13,15-17,19-20H2,1-4H3/t21-,22-,28+,29-,30+,32+,33+/m1/s1.
What are the key properties of (8S,11R,13S,14S,16R,17S)-17-hydroxy-13,16-dimethyl-11-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,16R,17S)-17-hydroxy-13,16-dimethyl-11-[4-[(3R)-3-methylmorpholin-4-yl]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 499.70 g/mol, XLogP of 5.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,16R,17S)-17-hydroxy-13,16-dimethyl-11-[4-[(3R)-3-methylmorpholin-4-yl]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 129307108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).