dicopper;4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate;tris(4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate)

C92H108Cu2O24 — CID 3083262

IUPACdicopper;4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate;tris(4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate)
SMILESCC(=O)Oc1c(C(=O)[O-])ccc2c1CCC1C2CCC2(C)C(OC(C)=O)CCC12.CC(=O)Oc1c(C(=O)[O-])ccc2c1CCC1C2CCC2(C)C(OC(C)=O)CCC12.CC(=O)Oc1c(C(=O)[O-])ccc2c1CCC1C2CCC2(C)C(OC(C)=O)CCC12.CC(=O)Oc1cc(C(=O)[O-])cc2c1CCC1C2CCC2(C)C(OC(C)=O)CCC12.[Cu+2].[Cu+2]
InChIInChI=1S/4C23H28O6.2Cu/c3*1-12(24)28-20-9-8-19-16-5-6-17-14(15(16)10-11-23(19,20)3)4-7-18(22(26)27)21(17)29-13(2)25;1-12(24)28-20-11-14(22(26)27)10-18-15-8-9-23(3)19(16(15)4-5-17(18)20)6-7-21(23)29-13(2)25;;/h3*4,7,15-16,19-20H,5-6,8-11H2,1-3H3,(H,26,27);10-11,15-16,19,21H,4-9H2,1-3H3,(H,26,27);;/q;;;;2*+2/p-4
InChIKeySKRRDJXWBLIXHY-UHFFFAOYSA-J
MW1724.94 g/mol
LogP11.05
Rot. Bonds12

About dicopper;4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate;tris(4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate)

dicopper;4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate;tris(4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate) (PubChem CID 3083262) has the molecular formula C92H108Cu2O24 and a molecular weight of 1724.94 g/mol. Its IUPAC name is dicopper;4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate;tris(4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate).

Molecular Properties

Compound Namedicopper;4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate;tris(4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate)
PubChem CID3083262
Molecular FormulaC92H108Cu2O24
Molecular Weight1724.94 g/mol
Exact Mass1722.58
IUPAC Namedicopper;4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate;tris(4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate)
SMILESCC(=O)Oc1c(C(=O)[O-])ccc2c1CCC1C2CCC2(C)C(OC(C)=O)CCC12.CC(=O)Oc1c(C(=O)[O-])ccc2c1CCC1C2CCC2(C)C(OC(C)=O)CCC12.CC(=O)Oc1c(C(=O)[O-])ccc2c1CCC1C2CCC2(C)C(OC(C)=O)CCC12.CC(=O)Oc1cc(C(=O)[O-])cc2c1CCC1C2CCC2(C)C(OC(C)=O)CCC12.[Cu+2].[Cu+2]
InChIInChI=1S/4C23H28O6.2Cu/c3*1-12(24)28-20-9-8-19-16-5-6-17-14(15(16)10-11-23(19,20)3)4-7-18(22(26)27)21(17)29-13(2)25;1-12(24)28-20-11-14(22(26)27)10-18-15-8-9-23(3)19(16(15)4-5-17(18)20)6-7-21(23)29-13(2)25;;/h3*4,7,15-16,19-20H,5-6,8-11H2,1-3H3,(H,26,27);10-11,15-16,19,21H,4-9H2,1-3H3,(H,26,27);;/q;;;;2*+2/p-4
InChIKeySKRRDJXWBLIXHY-UHFFFAOYSA-J
XLogP11.05
TPSA370.92 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001724.94
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze dicopper;4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate;tris(4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate) 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 dicopper;4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate;tris(4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate)?
The IUPAC name of dicopper;4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate;tris(4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate) (CID 3083262) is dicopper;4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate;tris(4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate).
What is the SMILES notation for dicopper;4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate;tris(4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate)?
The canonical SMILES for dicopper;4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate;tris(4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate) is CC(=O)Oc1c(C(=O)[O-])ccc2c1CCC1C2CCC2(C)C(OC(C)=O)CCC12.CC(=O)Oc1c(C(=O)[O-])ccc2c1CCC1C2CCC2(C)C(OC(C)=O)CCC12.CC(=O)Oc1c(C(=O)[O-])ccc2c1CCC1C2CCC2(C)C(OC(C)=O)CCC12.CC(=O)Oc1cc(C(=O)[O-])cc2c1CCC1C2CCC2(C)C(OC(C)=O)CCC12.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate;tris(4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate)?
The InChIKey is SKRRDJXWBLIXHY-UHFFFAOYSA-J. The full InChI is InChI=1S/4C23H28O6.2Cu/c3*1-12(24)28-20-9-8-19-16-5-6-17-14(15(16)10-11-23(19,20)3)4-7-18(22(26)27)21(17)29-13(2)25;1-12(24)28-20-11-14(22(26)27)10-18-15-8-9-23(3)19(16(15)4-5-17(18)20)6-7-21(23)29-13(2)25;;/h3*4,7,15-16,19-20H,5-6,8-11H2,1-3H3,(H,26,27);10-11,15-16,19,21H,4-9H2,1-3H3,(H,26,27);;/q;;;;2*+2/p-4.
What are the key properties of dicopper;4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate;tris(4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate)?
dicopper;4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate;tris(4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate) has a molecular weight of 1724.94 g/mol, XLogP of 11.05, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate;tris(4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate) is sourced from PubChem (CID 3083262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).