(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

C30H41NO3 — CID 67877254

IUPAC(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
SMILESCC[C@]12C[C@H](c3ccc(N(C)C)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@]2(O)CCCO
InChIInChI=1S/C30H41NO3/c1-4-29-19-26(20-6-9-22(10-7-20)31(2)3)28-24-13-11-23(33)18-21(24)8-12-25(28)27(29)14-16-30(29,34)15-5-17-32/h6-7,9-10,18,25-27,32,34H,4-5,8,11-17,19H2,1-3H3/t25-,26+,27+,29-,30+/m0/s1
InChIKeyNQVHRPPCMWYEPR-NARUKUFRSA-N
MW463.66 g/mol
LogP5.55
Rot. Bonds6

About (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

(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 (PubChem CID 67877254) has the molecular formula C30H41NO3 and a molecular weight of 463.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67877254
Molecular FormulaC30H41NO3
Molecular Weight463.66 g/mol
Exact Mass463.31
IUPAC Name(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
SMILESCC[C@]12C[C@H](c3ccc(N(C)C)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@]2(O)CCCO
InChIInChI=1S/C30H41NO3/c1-4-29-19-26(20-6-9-22(10-7-20)31(2)3)28-24-13-11-23(33)18-21(24)8-12-25(28)27(29)14-16-30(29,34)15-5-17-32/h6-7,9-10,18,25-27,32,34H,4-5,8,11-17,19H2,1-3H3/t25-,26+,27+,29-,30+/m0/s1
InChIKeyNQVHRPPCMWYEPR-NARUKUFRSA-N
XLogP5.55
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
(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
(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
(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
(8S,11R,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 46783213
(8S,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54073976
(11R,13S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 59048073
(8S,11R,13S,14R)-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67877411
(8S,11R,13S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 138642914
(17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 90393058
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]12C[C@H](c3ccc(N(C)C)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@]2(O)CCCO.
What is the InChIKey of (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?
The InChIKey is NQVHRPPCMWYEPR-NARUKUFRSA-N. The full InChI is InChI=1S/C30H41NO3/c1-4-29-19-26(20-6-9-22(10-7-20)31(2)3)28-24-13-11-23(33)18-21(24)8-12-25(28)27(29)14-16-30(29,34)15-5-17-32/h6-7,9-10,18,25-27,32,34H,4-5,8,11-17,19H2,1-3H3/t25-,26+,27+,29-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 463.66 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67877254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).