[2-[(8S,11R,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate

C38H49NO6 — CID 20761488

IUPAC[2-[(8S,11R,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate
SMILESCC(=O)O[C@]1(C(=O)COC(=O)CCC2CCCC2)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIInChI=1S/C38H49NO6/c1-24(40)45-38(34(42)23-44-35(43)18-9-25-7-5-6-8-25)20-19-33-31-16-12-27-21-29(41)15-17-30(27)36(31)32(22-37(33,38)2)26-10-13-28(14-11-26)39(3)4/h10-11,13-14,21,25,31-33H,5-9,12,15-20,22-23H2,1-4H3/t31-,32+,33-,37-,38-/m0/s1
InChIKeyCQBWANDHXRBRRS-MYYQLPNJSA-N
MW615.81 g/mol
LogP7.04
Rot. Bonds9

About [2-[(8S,11R,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate

[2-[(8S,11R,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate (PubChem CID 20761488) has the molecular formula C38H49NO6 and a molecular weight of 615.81 g/mol. Its IUPAC name is [2-[(8S,11R,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[2-[(8S,11R,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate
PubChem CID20761488
Molecular FormulaC38H49NO6
Molecular Weight615.81 g/mol
Exact Mass615.36
IUPAC Name[2-[(8S,11R,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate
SMILESCC(=O)O[C@]1(C(=O)COC(=O)CCC2CCCC2)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIInChI=1S/C38H49NO6/c1-24(40)45-38(34(42)23-44-35(43)18-9-25-7-5-6-8-25)20-19-33-31-16-12-27-21-29(41)15-17-30(27)36(31)32(22-37(33,38)2)26-10-13-28(14-11-26)39(3)4/h10-11,13-14,21,25,31-33H,5-9,12,15-20,22-23H2,1-4H3/t31-,32+,33-,37-,38-/m0/s1
InChIKeyCQBWANDHXRBRRS-MYYQLPNJSA-N
XLogP7.04
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.81
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(8S,11R,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate with MolForge

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Related Compounds

[2-[(8S,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90987563
[(8S,11R,13S,14S,17R)-17-(2-bromoacetyl)-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 20761491
[(17R)-17-(2-bromoacetyl)-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163529933
[(8S,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-17-propanoyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 68967606
[(8R,11S,13S,14R,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 171396031
[(11R,13S,17R)-11-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10166106
[(17R)-11-[4-(dimethylamino)phenyl]-17-(1-hydroxyethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 134267760
[(11R,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91106378
[(3Z,8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 139543496
(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
(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-[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

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,11R,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate?
The IUPAC name of [2-[(8S,11R,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate (CID 20761488) is [2-[(8S,11R,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate.
What is the SMILES notation for [2-[(8S,11R,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate?
The canonical SMILES for [2-[(8S,11R,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate is CC(=O)O[C@]1(C(=O)COC(=O)CCC2CCCC2)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C.
What is the InChIKey of [2-[(8S,11R,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate?
The InChIKey is CQBWANDHXRBRRS-MYYQLPNJSA-N. The full InChI is InChI=1S/C38H49NO6/c1-24(40)45-38(34(42)23-44-35(43)18-9-25-7-5-6-8-25)20-19-33-31-16-12-27-21-29(41)15-17-30(27)36(31)32(22-37(33,38)2)26-10-13-28(14-11-26)39(3)4/h10-11,13-14,21,25,31-33H,5-9,12,15-20,22-23H2,1-4H3/t31-,32+,33-,37-,38-/m0/s1.
What are the key properties of [2-[(8S,11R,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate?
[2-[(8S,11R,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate has a molecular weight of 615.81 g/mol, XLogP of 7.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,11R,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate is sourced from PubChem (CID 20761488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).