bis(7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanedioate

C47H68O6 — CID 168849709

IUPACbis(7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanedioate
SMILESCC1CC2(C)C(OC(=O)CCCCCC(=O)OC3CCC4C5C(C)CC6=CC(=O)CCC6C5C(C)CC34C)CCC2C2C(C)CC3=CC(=O)CCC3C12
InChIInChI=1S/C47H68O6/c1-26-20-30-22-32(48)12-14-34(30)42-28(3)24-46(5)36(44(26)42)16-18-38(46)52-40(50)10-8-7-9-11-41(51)53-39-19-17-37-45-27(2)21-31-23-33(49)13-15-35(31)43(45)29(4)25-47(37,39)6/h22-23,26-29,34-39,42-45H,7-21,24-25H2,1-6H3
InChIKeyBDWYWRNTOIEPDF-UHFFFAOYSA-N
MW729.05 g/mol
LogP10.03
Rot. Bonds8

About bis(7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanedioate

bis(7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanedioate (PubChem CID 168849709) has the molecular formula C47H68O6 and a molecular weight of 729.05 g/mol. Its IUPAC name is bis(7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanedioate.

Molecular Properties

Compound Namebis(7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanedioate
PubChem CID168849709
Molecular FormulaC47H68O6
Molecular Weight729.05 g/mol
Exact Mass728.50
IUPAC Namebis(7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanedioate
SMILESCC1CC2(C)C(OC(=O)CCCCCC(=O)OC3CCC4C5C(C)CC6=CC(=O)CCC6C5C(C)CC34C)CCC2C2C(C)CC3=CC(=O)CCC3C12
InChIInChI=1S/C47H68O6/c1-26-20-30-22-32(48)12-14-34(30)42-28(3)24-46(5)36(44(26)42)16-18-38(46)52-40(50)10-8-7-9-11-41(51)53-39-19-17-37-45-27(2)21-31-23-33(49)13-15-35(31)43(45)29(4)25-47(37,39)6/h22-23,26-29,34-39,42-45H,7-21,24-25H2,1-6H3
InChIKeyBDWYWRNTOIEPDF-UHFFFAOYSA-N
XLogP10.03
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.05
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanedioate?
The IUPAC name of bis(7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanedioate (CID 168849709) is bis(7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanedioate.
What is the SMILES notation for bis(7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanedioate?
The canonical SMILES for bis(7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanedioate is CC1CC2(C)C(OC(=O)CCCCCC(=O)OC3CCC4C5C(C)CC6=CC(=O)CCC6C5C(C)CC34C)CCC2C2C(C)CC3=CC(=O)CCC3C12.
What is the InChIKey of bis(7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanedioate?
The InChIKey is BDWYWRNTOIEPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H68O6/c1-26-20-30-22-32(48)12-14-34(30)42-28(3)24-46(5)36(44(26)42)16-18-38(46)52-40(50)10-8-7-9-11-41(51)53-39-19-17-37-45-27(2)21-31-23-33(49)13-15-35(31)43(45)29(4)25-47(37,39)6/h22-23,26-29,34-39,42-45H,7-21,24-25H2,1-6H3.
What are the key properties of bis(7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanedioate?
bis(7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanedioate has a molecular weight of 729.05 g/mol, XLogP of 10.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanedioate is sourced from PubChem (CID 168849709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).