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

C28H37NO3 — CID 70952881

IUPAC(13S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCNc1ccc(C2C[C@@]3(C)C(CCC3(O)CCCO)C3CCC4=CC(=O)CCC4=C23)cc1
InChIInChI=1S/C28H37NO3/c1-27-17-24(18-4-7-20(29-2)8-5-18)26-22-11-9-21(31)16-19(22)6-10-23(26)25(27)12-14-28(27,32)13-3-15-30/h4-5,7-8,16,23-25,29-30,32H,3,6,9-15,17H2,1-2H3/t23?,24?,25?,27-,28?/m0/s1
InChIKeyWYWIXJQPMTVGKW-DSUCCVSQSA-N
MW435.61 g/mol
LogP5.13
Rot. Bonds5

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

(13S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70952881) has the molecular formula C28H37NO3 and a molecular weight of 435.61 g/mol. Its IUPAC name is (13S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(13S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID70952881
Molecular FormulaC28H37NO3
Molecular Weight435.61 g/mol
Exact Mass435.28
IUPAC Name(13S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCNc1ccc(C2C[C@@]3(C)C(CCC3(O)CCCO)C3CCC4=CC(=O)CCC4=C23)cc1
InChIInChI=1S/C28H37NO3/c1-27-17-24(18-4-7-20(29-2)8-5-18)26-22-11-9-21(31)16-19(22)6-10-23(26)25(27)12-14-28(27,32)13-3-15-30/h4-5,7-8,16,23-25,29-30,32H,3,6,9-15,17H2,1-2H3/t23?,24?,25?,27-,28?/m0/s1
InChIKeyWYWIXJQPMTVGKW-DSUCCVSQSA-N
XLogP5.13
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (13S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,11R,13S,14R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67787746
(8S,11R,13R,14S,17S)-11-[4-[4-(dimethylamino)phenyl]phenyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67784626
(13R,17S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-(4-thiophen-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11755256
(8S,11R,13S,14R,17S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67788203
(8S,13S,14S)-17-hydroxy-13-methyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 142671312
(8S,13S,14S)-17-amino-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 90822925
(8S,11R,13S,14S,17R)-11-cyclopentyl-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 70357576
(11R,13S,17R)-13,17-dimethyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11990261
(8S,11R,13S,14R,17S)-11-[4-(dimethylamino)phenyl]-13-ethyl-17-hydroxy-17-(3-hydroxypropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67877254
4-[(8S,11R,13S,14S)-17-hydroxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoic acid
CID 23650949
(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 18649218
(11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 10073067

Frequently Asked Questions

What is the IUPAC name of (13S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (13S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 70952881) is (13S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (13S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (13S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CNc1ccc(C2C[C@@]3(C)C(CCC3(O)CCCO)C3CCC4=CC(=O)CCC4=C23)cc1.
What is the InChIKey of (13S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is WYWIXJQPMTVGKW-DSUCCVSQSA-N. The full InChI is InChI=1S/C28H37NO3/c1-27-17-24(18-4-7-20(29-2)8-5-18)26-22-11-9-21(31)16-19(22)6-10-23(26)25(27)12-14-28(27,32)13-3-15-30/h4-5,7-8,16,23-25,29-30,32H,3,6,9-15,17H2,1-2H3/t23?,24?,25?,27-,28?/m0/s1.
What are the key properties of (13S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(13S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 435.61 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70952881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).