[(1S,5R,13S,17R)-17-hydroxy-14-methylidene-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] (4-nitrophenyl) carbonate

C25H23NO7 — CID 143738486

IUPAC[(1S,5R,13S,17R)-17-hydroxy-14-methylidene-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] (4-nitrophenyl) carbonate
SMILESC=C1CC[C@@]2(O)[C@@H]3CCC[C@@]24c2c(ccc(OC(=O)Oc5ccc([N+](=O)[O-])cc5)c2O[C@@H]14)C3
InChIInChI=1S/C25H23NO7/c1-14-10-12-25(28)16-3-2-11-24(25)20-15(13-16)4-9-19(21(20)33-22(14)24)32-23(27)31-18-7-5-17(6-8-18)26(29)30/h4-9,16,22,28H,1-3,10-13H2/t16-,22+,24+,25-/m1/s1
InChIKeyAVESVNMMXGNSRC-NVVWMRTBSA-N
MW449.46 g/mol
LogP4.61
Rot. Bonds3

About [(1S,5R,13S,17R)-17-hydroxy-14-methylidene-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] (4-nitrophenyl) carbonate

[(1S,5R,13S,17R)-17-hydroxy-14-methylidene-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] (4-nitrophenyl) carbonate (PubChem CID 143738486) has the molecular formula C25H23NO7 and a molecular weight of 449.46 g/mol. Its IUPAC name is [(1S,5R,13S,17R)-17-hydroxy-14-methylidene-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[(1S,5R,13S,17R)-17-hydroxy-14-methylidene-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] (4-nitrophenyl) carbonate
PubChem CID143738486
Molecular FormulaC25H23NO7
Molecular Weight449.46 g/mol
Exact Mass449.15
IUPAC Name[(1S,5R,13S,17R)-17-hydroxy-14-methylidene-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] (4-nitrophenyl) carbonate
SMILESC=C1CC[C@@]2(O)[C@@H]3CCC[C@@]24c2c(ccc(OC(=O)Oc5ccc([N+](=O)[O-])cc5)c2O[C@@H]14)C3
InChIInChI=1S/C25H23NO7/c1-14-10-12-25(28)16-3-2-11-24(25)20-15(13-16)4-9-19(21(20)33-22(14)24)32-23(27)31-18-7-5-17(6-8-18)26(29)30/h4-9,16,22,28H,1-3,10-13H2/t16-,22+,24+,25-/m1/s1
InChIKeyAVESVNMMXGNSRC-NVVWMRTBSA-N
XLogP4.61
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,5R,13S,17R)-17-hydroxy-14-methylidene-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] (4-nitrophenyl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,13S,17R)-17-hydroxy-14-methylidene-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] (4-nitrophenyl) carbonate?
The IUPAC name of [(1S,5R,13S,17R)-17-hydroxy-14-methylidene-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] (4-nitrophenyl) carbonate (CID 143738486) is [(1S,5R,13S,17R)-17-hydroxy-14-methylidene-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [(1S,5R,13S,17R)-17-hydroxy-14-methylidene-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] (4-nitrophenyl) carbonate?
The canonical SMILES for [(1S,5R,13S,17R)-17-hydroxy-14-methylidene-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] (4-nitrophenyl) carbonate is C=C1CC[C@@]2(O)[C@@H]3CCC[C@@]24c2c(ccc(OC(=O)Oc5ccc([N+](=O)[O-])cc5)c2O[C@@H]14)C3.
What is the InChIKey of [(1S,5R,13S,17R)-17-hydroxy-14-methylidene-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] (4-nitrophenyl) carbonate?
The InChIKey is AVESVNMMXGNSRC-NVVWMRTBSA-N. The full InChI is InChI=1S/C25H23NO7/c1-14-10-12-25(28)16-3-2-11-24(25)20-15(13-16)4-9-19(21(20)33-22(14)24)32-23(27)31-18-7-5-17(6-8-18)26(29)30/h4-9,16,22,28H,1-3,10-13H2/t16-,22+,24+,25-/m1/s1.
What are the key properties of [(1S,5R,13S,17R)-17-hydroxy-14-methylidene-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] (4-nitrophenyl) carbonate?
[(1S,5R,13S,17R)-17-hydroxy-14-methylidene-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] (4-nitrophenyl) carbonate has a molecular weight of 449.46 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,13S,17R)-17-hydroxy-14-methylidene-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 143738486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).