[(8S,11S,13S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[8-[methyl(propan-2-yl)amino]-8-oxooctoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

C39H55NO5 — CID 10167958

IUPAC[(8S,11S,13S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[8-[methyl(propan-2-yl)amino]-8-oxooctoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CC[C@]1(C)C2[C@@H](c2ccc(OCCCCCCCC(=O)N(C)C(C)C)cc2)C[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C39H55NO5/c1-26(2)40(6)36(43)12-10-8-7-9-11-23-44-30-15-13-28(14-16-30)33-25-39(5)34(19-20-35(39)42)38(4)22-21-29-24-31(45-27(3)41)17-18-32(29)37(33)38/h13-18,24,26,33-35,37,42H,7-12,19-23,25H2,1-6H3/t33-,34?,35+,37?,38+,39+/m1/s1
InChIKeyPGYKJVRVXCZRGV-IICOQJGPSA-N
MW617.87 g/mol
LogP8.20
Rot. Bonds12

About [(8S,11S,13S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[8-[methyl(propan-2-yl)amino]-8-oxooctoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

[(8S,11S,13S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[8-[methyl(propan-2-yl)amino]-8-oxooctoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 10167958) has the molecular formula C39H55NO5 and a molecular weight of 617.87 g/mol. Its IUPAC name is [(8S,11S,13S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[8-[methyl(propan-2-yl)amino]-8-oxooctoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8S,11S,13S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[8-[methyl(propan-2-yl)amino]-8-oxooctoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID10167958
Molecular FormulaC39H55NO5
Molecular Weight617.87 g/mol
Exact Mass617.41
IUPAC Name[(8S,11S,13S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[8-[methyl(propan-2-yl)amino]-8-oxooctoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CC[C@]1(C)C2[C@@H](c2ccc(OCCCCCCCC(=O)N(C)C(C)C)cc2)C[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C39H55NO5/c1-26(2)40(6)36(43)12-10-8-7-9-11-23-44-30-15-13-28(14-16-30)33-25-39(5)34(19-20-35(39)42)38(4)22-21-29-24-31(45-27(3)41)17-18-32(29)37(33)38/h13-18,24,26,33-35,37,42H,7-12,19-23,25H2,1-6H3/t33-,34?,35+,37?,38+,39+/m1/s1
InChIKeyPGYKJVRVXCZRGV-IICOQJGPSA-N
XLogP8.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.87
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(8S,11S,13S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[8-[methyl(propan-2-yl)amino]-8-oxooctoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(8S,9S,11S,13S,14S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[7-[methyl(propan-2-yl)amino]heptoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 70002404
[(8R,11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 10188471
(11,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 5195886
[(8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 68852407
N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide
CID 21121480
[(8S,9S,11S,13S,14S)-3-acetyloxy-11-[11-[methoxy(methyl)amino]-11-oxoundecyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22845948
S-[5-[4-[(8R,9S,11S,13S,14R)-3-methoxy-13-methyl-8-[2-[(2S)-oxan-2-yl]oxyethenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentyl] ethanethioate
CID 91282775
4-[4-[(5S,8S,9R,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]phenoxy]butanoic acid
CID 70127739
(8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10792026
[(7R,17S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 143089041
(2S,4aS,10aS)-7-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid
CID 70389447
[(8R,9R,13S,14R,16R,17R)-3-acetyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 163003261

Frequently Asked Questions

What is the IUPAC name of [(8S,11S,13S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[8-[methyl(propan-2-yl)amino]-8-oxooctoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8S,11S,13S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[8-[methyl(propan-2-yl)amino]-8-oxooctoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (CID 10167958) is [(8S,11S,13S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[8-[methyl(propan-2-yl)amino]-8-oxooctoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8S,11S,13S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[8-[methyl(propan-2-yl)amino]-8-oxooctoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8S,11S,13S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[8-[methyl(propan-2-yl)amino]-8-oxooctoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)Oc1ccc2c(c1)CC[C@]1(C)C2[C@@H](c2ccc(OCCCCCCCC(=O)N(C)C(C)C)cc2)C[C@@]2(C)C1CC[C@@H]2O.
What is the InChIKey of [(8S,11S,13S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[8-[methyl(propan-2-yl)amino]-8-oxooctoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is PGYKJVRVXCZRGV-IICOQJGPSA-N. The full InChI is InChI=1S/C39H55NO5/c1-26(2)40(6)36(43)12-10-8-7-9-11-23-44-30-15-13-28(14-16-30)33-25-39(5)34(19-20-35(39)42)38(4)22-21-29-24-31(45-27(3)41)17-18-32(29)37(33)38/h13-18,24,26,33-35,37,42H,7-12,19-23,25H2,1-6H3/t33-,34?,35+,37?,38+,39+/m1/s1.
What are the key properties of [(8S,11S,13S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[8-[methyl(propan-2-yl)amino]-8-oxooctoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
[(8S,11S,13S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[8-[methyl(propan-2-yl)amino]-8-oxooctoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 617.87 g/mol, XLogP of 8.20, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,11S,13S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[8-[methyl(propan-2-yl)amino]-8-oxooctoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 10167958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).