[(8R,9S,13S,14R,17R)-3-(2-benzoyl-4-nitrophenoxy)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C33H33NO7 — CID 125036675

IUPAC[(8R,9S,13S,14R,17R)-3-(2-benzoyl-4-nitrophenoxy)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(Oc5ccc([N+](=O)[O-])cc5C(=O)c5ccccc5)c(O)cc4[C@H]3CC[C@@]21C
InChIInChI=1S/C33H33NO7/c1-19(35)40-31-13-11-27-24-10-8-21-16-30(28(36)18-25(21)23(24)14-15-33(27,31)2)41-29-12-9-22(34(38)39)17-26(29)32(37)20-6-4-3-5-7-20/h3-7,9,12,16-18,23-24,27,31,36H,8,10-11,13-15H2,1-2H3/t23-,24+,27+,31+,33-/m0/s1
InChIKeyXZJHCOJNVJPBDL-WFVKFGATSA-N
MW555.63 g/mol
LogP7.11
Rot. Bonds6

About [(8R,9S,13S,14R,17R)-3-(2-benzoyl-4-nitrophenoxy)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,13S,14R,17R)-3-(2-benzoyl-4-nitrophenoxy)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 125036675) has the molecular formula C33H33NO7 and a molecular weight of 555.63 g/mol. Its IUPAC name is [(8R,9S,13S,14R,17R)-3-(2-benzoyl-4-nitrophenoxy)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,13S,14R,17R)-3-(2-benzoyl-4-nitrophenoxy)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID125036675
Molecular FormulaC33H33NO7
Molecular Weight555.63 g/mol
Exact Mass555.23
IUPAC Name[(8R,9S,13S,14R,17R)-3-(2-benzoyl-4-nitrophenoxy)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(Oc5ccc([N+](=O)[O-])cc5C(=O)c5ccccc5)c(O)cc4[C@H]3CC[C@@]21C
InChIInChI=1S/C33H33NO7/c1-19(35)40-31-13-11-27-24-10-8-21-16-30(28(36)18-25(21)23(24)14-15-33(27,31)2)41-29-12-9-22(34(38)39)17-26(29)32(37)20-6-4-3-5-7-20/h3-7,9,12,16-18,23-24,27,31,36H,8,10-11,13-15H2,1-2H3/t23-,24+,27+,31+,33-/m0/s1
InChIKeyXZJHCOJNVJPBDL-WFVKFGATSA-N
XLogP7.11
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14R,17R)-3-(2-benzoyl-4-nitrophenoxy)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 10249945
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-2-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15291542
[(8R,9S,13S,14S,17S)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11485078
[(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 133145218
[(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22852749
[(13S,17R)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 46195611
[(8R,9R,13S,14S,17R)-3-acetyloxy-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124773034
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70654736
[(8S,9S,13S,14S,17R)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 124919098
4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 3083263
[(8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 23642513

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14R,17R)-3-(2-benzoyl-4-nitrophenoxy)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,13S,14R,17R)-3-(2-benzoyl-4-nitrophenoxy)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 125036675) is [(8R,9S,13S,14R,17R)-3-(2-benzoyl-4-nitrophenoxy)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,13S,14R,17R)-3-(2-benzoyl-4-nitrophenoxy)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,13S,14R,17R)-3-(2-benzoyl-4-nitrophenoxy)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(Oc5ccc([N+](=O)[O-])cc5C(=O)c5ccccc5)c(O)cc4[C@H]3CC[C@@]21C.
What is the InChIKey of [(8R,9S,13S,14R,17R)-3-(2-benzoyl-4-nitrophenoxy)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is XZJHCOJNVJPBDL-WFVKFGATSA-N. The full InChI is InChI=1S/C33H33NO7/c1-19(35)40-31-13-11-27-24-10-8-21-16-30(28(36)18-25(21)23(24)14-15-33(27,31)2)41-29-12-9-22(34(38)39)17-26(29)32(37)20-6-4-3-5-7-20/h3-7,9,12,16-18,23-24,27,31,36H,8,10-11,13-15H2,1-2H3/t23-,24+,27+,31+,33-/m0/s1.
What are the key properties of [(8R,9S,13S,14R,17R)-3-(2-benzoyl-4-nitrophenoxy)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,13S,14R,17R)-3-(2-benzoyl-4-nitrophenoxy)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 555.63 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14R,17R)-3-(2-benzoyl-4-nitrophenoxy)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 125036675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).