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

C31H39NO3 — CID 25233401

IUPAC(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[3-hydroxypropyl(methyl)amino]phenyl]-13-methyl-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(N(C)CCCO)cc3)C[C@@]21C
InChIInChI=1S/C31H39NO3/c1-4-15-31(35)16-14-28-26-12-8-22-19-24(34)11-13-25(22)29(26)27(20-30(28,31)2)21-6-9-23(10-7-21)32(3)17-5-18-33/h6-7,9-10,19,26-28,33,35H,5,8,11-14,16-18,20H2,1-3H3/t26-,27+,28-,30-,31-/m0/s1
InChIKeyWWIWFHZHCWWQLB-PABOLRIOSA-N
MW473.66 g/mol
LogP5.16
Rot. Bonds5

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

(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[3-hydroxypropyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 25233401) has the molecular formula C31H39NO3 and a molecular weight of 473.66 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[3-hydroxypropyl(methyl)amino]phenyl]-13-methyl-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,17S)-17-hydroxy-11-[4-[3-hydroxypropyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID25233401
Molecular FormulaC31H39NO3
Molecular Weight473.66 g/mol
Exact Mass473.29
IUPAC Name(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[3-hydroxypropyl(methyl)amino]phenyl]-13-methyl-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(N(C)CCCO)cc3)C[C@@]21C
InChIInChI=1S/C31H39NO3/c1-4-15-31(35)16-14-28-26-12-8-22-19-24(34)11-13-25(22)29(26)27(20-30(28,31)2)21-6-9-23(10-7-21)32(3)17-5-18-33/h6-7,9-10,19,26-28,33,35H,5,8,11-14,16-18,20H2,1-3H3/t26-,27+,28-,30-,31-/m0/s1
InChIKeyWWIWFHZHCWWQLB-PABOLRIOSA-N
XLogP5.16
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 55.16
H-Bond Donors ≤ 52
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,17S)-17-hydroxy-11-[4-[3-hydroxypropyl(methyl)amino]phenyl]-13-methyl-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,17S)-17-hydroxy-11-[4-[3-hydroxypropyl(methyl)amino]phenyl]-13-methyl-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,17S)-17-hydroxy-11-[4-[3-hydroxypropyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 25233401) is (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[3-hydroxypropyl(methyl)amino]phenyl]-13-methyl-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,17S)-17-hydroxy-11-[4-[3-hydroxypropyl(methyl)amino]phenyl]-13-methyl-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,17S)-17-hydroxy-11-[4-[3-hydroxypropyl(methyl)amino]phenyl]-13-methyl-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(N(C)CCCO)cc3)C[C@@]21C.
What is the InChIKey of (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[3-hydroxypropyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is WWIWFHZHCWWQLB-PABOLRIOSA-N. The full InChI is InChI=1S/C31H39NO3/c1-4-15-31(35)16-14-28-26-12-8-22-19-24(34)11-13-25(22)29(26)27(20-30(28,31)2)21-6-9-23(10-7-21)32(3)17-5-18-33/h6-7,9-10,19,26-28,33,35H,5,8,11-14,16-18,20H2,1-3H3/t26-,27+,28-,30-,31-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[3-hydroxypropyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[3-hydroxypropyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 473.66 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[3-hydroxypropyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 25233401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).