[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6,10,13,16-tetramethyl-17-[2-[(2-nitrophenyl)methoxycarbonyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate

C33H37Cl2NO9 — CID 70469918

IUPAC[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6,10,13,16-tetramethyl-17-[2-[(2-nitrophenyl)methoxycarbonyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@]1(C(=O)COC(=O)OCc2ccccc2[N+](=O)[O-])[C@H](C)C[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C
InChIInChI=1S/C33H37Cl2NO9/c1-18-12-25-24-13-19(2)33(45-20(3)37,28(39)17-44-29(40)43-16-21-8-6-7-9-26(21)36(41)42)31(24,5)15-27(34)32(25,35)30(4)11-10-22(38)14-23(18)30/h6-11,14,18-19,24-25,27H,12-13,15-17H2,1-5H3/t18-,19+,24-,25-,27-,30-,31-,32-,33+/m0/s1
InChIKeyNFXSTPYYXAQFEN-WRLPBDFPSA-N
MW662.56 g/mol
LogP6.50
Rot. Bonds7

About [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6,10,13,16-tetramethyl-17-[2-[(2-nitrophenyl)methoxycarbonyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate

[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6,10,13,16-tetramethyl-17-[2-[(2-nitrophenyl)methoxycarbonyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 70469918) has the molecular formula C33H37Cl2NO9 and a molecular weight of 662.56 g/mol. Its IUPAC name is [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6,10,13,16-tetramethyl-17-[2-[(2-nitrophenyl)methoxycarbonyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6,10,13,16-tetramethyl-17-[2-[(2-nitrophenyl)methoxycarbonyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID70469918
Molecular FormulaC33H37Cl2NO9
Molecular Weight662.56 g/mol
Exact Mass661.18
IUPAC Name[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6,10,13,16-tetramethyl-17-[2-[(2-nitrophenyl)methoxycarbonyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@]1(C(=O)COC(=O)OCc2ccccc2[N+](=O)[O-])[C@H](C)C[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C
InChIInChI=1S/C33H37Cl2NO9/c1-18-12-25-24-13-19(2)33(45-20(3)37,28(39)17-44-29(40)43-16-21-8-6-7-9-26(21)36(41)42)31(24,5)15-27(34)32(25,35)30(4)11-10-22(38)14-23(18)30/h6-11,14,18-19,24-25,27H,12-13,15-17H2,1-5H3/t18-,19+,24-,25-,27-,30-,31-,32-,33+/m0/s1
InChIKeyNFXSTPYYXAQFEN-WRLPBDFPSA-N
XLogP6.50
TPSA139.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.56
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6,10,13,16-tetramethyl-17-[2-[(2-nitrophenyl)methoxycarbonyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[2-[(1S,2S,8S,10S,11S,13R,14R,15S,17S)-14-acetyloxy-8-chloro-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 88762722
(6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-[2-[(2-nitrophenyl)methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70469799
[2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-acetyloxy-8-fluoro-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 87881605
[(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 70470014
[2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-acetyloxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 71300503
[(8S,9R,10S,13S,14S,17R)-17-acetyl-9,11-dichloro-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 70501426
4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate
CID 25260142
[(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-carboxyoxy-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70423821
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
CID 67924439
[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-17-(2-ethoxycarbonyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate
CID 22813738
[2-[(8S,9S,10S,13S,14S,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 129010238
4-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate
CID 59190026

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6,10,13,16-tetramethyl-17-[2-[(2-nitrophenyl)methoxycarbonyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6,10,13,16-tetramethyl-17-[2-[(2-nitrophenyl)methoxycarbonyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 70469918) is [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6,10,13,16-tetramethyl-17-[2-[(2-nitrophenyl)methoxycarbonyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6,10,13,16-tetramethyl-17-[2-[(2-nitrophenyl)methoxycarbonyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6,10,13,16-tetramethyl-17-[2-[(2-nitrophenyl)methoxycarbonyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@@]1(C(=O)COC(=O)OCc2ccccc2[N+](=O)[O-])[C@H](C)C[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C.
What is the InChIKey of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6,10,13,16-tetramethyl-17-[2-[(2-nitrophenyl)methoxycarbonyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is NFXSTPYYXAQFEN-WRLPBDFPSA-N. The full InChI is InChI=1S/C33H37Cl2NO9/c1-18-12-25-24-13-19(2)33(45-20(3)37,28(39)17-44-29(40)43-16-21-8-6-7-9-26(21)36(41)42)31(24,5)15-27(34)32(25,35)30(4)11-10-22(38)14-23(18)30/h6-11,14,18-19,24-25,27H,12-13,15-17H2,1-5H3/t18-,19+,24-,25-,27-,30-,31-,32-,33+/m0/s1.
What are the key properties of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6,10,13,16-tetramethyl-17-[2-[(2-nitrophenyl)methoxycarbonyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6,10,13,16-tetramethyl-17-[2-[(2-nitrophenyl)methoxycarbonyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 662.56 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6,10,13,16-tetramethyl-17-[2-[(2-nitrophenyl)methoxycarbonyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 70469918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).