[(8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-iodobenzoate

C30H34ClIO6 — CID 70561465

IUPAC[(8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-iodobenzoate
SMILESCC(=O)OCC(=O)[C@@]1(OC(=O)c2cccc(I)c2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)CC[C@@]21C
InChIInChI=1S/C30H34ClIO6/c1-18(33)37-17-25(35)30(38-26(36)19-5-4-6-21(32)15-19)12-10-23-24-8-7-20-16-22(34)9-11-27(20,2)29(24,31)14-13-28(23,30)3/h4-6,15-16,23-24H,7-14,17H2,1-3H3/t23-,24-,27-,28-,29+,30-/m0/s1
InChIKeyANJDXZQIFFPCEN-KBKMXRMXSA-N
MW652.95 g/mol
LogP6.21
Rot. Bonds5

About [(8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-iodobenzoate

[(8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-iodobenzoate (PubChem CID 70561465) has the molecular formula C30H34ClIO6 and a molecular weight of 652.95 g/mol. Its IUPAC name is [(8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-iodobenzoate.

Molecular Properties

Compound Name[(8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-iodobenzoate
PubChem CID70561465
Molecular FormulaC30H34ClIO6
Molecular Weight652.95 g/mol
Exact Mass652.11
IUPAC Name[(8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-iodobenzoate
SMILESCC(=O)OCC(=O)[C@@]1(OC(=O)c2cccc(I)c2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)CC[C@@]21C
InChIInChI=1S/C30H34ClIO6/c1-18(33)37-17-25(35)30(38-26(36)19-5-4-6-21(32)15-19)12-10-23-24-8-7-20-16-22(34)9-11-27(20,2)29(24,31)14-13-28(23,30)3/h4-6,15-16,23-24H,7-14,17H2,1-3H3/t23-,24-,27-,28-,29+,30-/m0/s1
InChIKeyANJDXZQIFFPCEN-KBKMXRMXSA-N
XLogP6.21
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.95
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-iodobenzoate 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 [(8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-iodobenzoate?
The IUPAC name of [(8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-iodobenzoate (CID 70561465) is [(8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-iodobenzoate.
What is the SMILES notation for [(8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-iodobenzoate?
The canonical SMILES for [(8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-iodobenzoate is CC(=O)OCC(=O)[C@@]1(OC(=O)c2cccc(I)c2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)CC[C@@]21C.
What is the InChIKey of [(8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-iodobenzoate?
The InChIKey is ANJDXZQIFFPCEN-KBKMXRMXSA-N. The full InChI is InChI=1S/C30H34ClIO6/c1-18(33)37-17-25(35)30(38-26(36)19-5-4-6-21(32)15-19)12-10-23-24-8-7-20-16-22(34)9-11-27(20,2)29(24,31)14-13-28(23,30)3/h4-6,15-16,23-24H,7-14,17H2,1-3H3/t23-,24-,27-,28-,29+,30-/m0/s1.
What are the key properties of [(8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-iodobenzoate?
[(8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-iodobenzoate has a molecular weight of 652.95 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-iodobenzoate is sourced from PubChem (CID 70561465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).