[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-nitrophenyl) carbonate

C28H33NO7 — CID 57279261

IUPAC[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-nitrophenyl) carbonate
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H33NO7/c1-27-13-11-19(30)15-17(27)3-8-21-22-9-10-24(28(22,2)14-12-23(21)27)25(31)16-35-26(32)36-20-6-4-18(5-7-20)29(33)34/h4-7,15,21-24H,3,8-14,16H2,1-2H3/t21-,22-,23-,24+,27-,28-/m0/s1
InChIKeyJXLAXIOSUBKBBH-FTIQDDARSA-N
MW495.57 g/mol
LogP5.83
Rot. Bonds5

About [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-nitrophenyl) carbonate

[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-nitrophenyl) carbonate (PubChem CID 57279261) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-nitrophenyl) carbonate
PubChem CID57279261
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-nitrophenyl) carbonate
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H33NO7/c1-27-13-11-19(30)15-17(27)3-8-21-22-9-10-24(28(22,2)14-12-23(21)27)25(31)16-35-26(32)36-20-6-4-18(5-7-20)29(33)34/h4-7,15,21-24H,3,8-14,16H2,1-2H3/t21-,22-,23-,24+,27-,28-/m0/s1
InChIKeyJXLAXIOSUBKBBH-FTIQDDARSA-N
XLogP5.83
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 55.83
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-nitrophenyl) carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-nitrophenyl) carbonate?
The IUPAC name of [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-nitrophenyl) carbonate (CID 57279261) is [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-nitrophenyl) carbonate is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-nitrophenyl) carbonate?
The InChIKey is JXLAXIOSUBKBBH-FTIQDDARSA-N. The full InChI is InChI=1S/C28H33NO7/c1-27-13-11-19(30)15-17(27)3-8-21-22-9-10-24(28(22,2)14-12-23(21)27)25(31)16-35-26(32)36-20-6-4-18(5-7-20)29(33)34/h4-7,15,21-24H,3,8-14,16H2,1-2H3/t21-,22-,23-,24+,27-,28-/m0/s1.
What are the key properties of [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-nitrophenyl) carbonate?
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-nitrophenyl) carbonate has a molecular weight of 495.57 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 57279261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).