N-benzyl-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide

C27H31NO3 — CID 143830070

IUPACN-benzyl-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESCC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C(C(=O)NCc3ccccc3)CCC12
InChIInChI=1S/C27H31NO3/c1-26-13-12-19(29)14-18(26)8-9-20-21-10-11-22(27(21,2)15-23(30)24(20)26)25(31)28-16-17-6-4-3-5-7-17/h3-7,12-14,20-22,24H,8-11,15-16H2,1-2H3,(H,28,31)
InChIKeyUODUZORFVBINOG-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.41
Rot. Bonds3

About N-benzyl-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide

N-benzyl-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 143830070) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-benzyl-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound NameN-benzyl-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
PubChem CID143830070
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC NameN-benzyl-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESCC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C(C(=O)NCc3ccccc3)CCC12
InChIInChI=1S/C27H31NO3/c1-26-13-12-19(29)14-18(26)8-9-20-21-10-11-22(27(21,2)15-23(30)24(20)26)25(31)28-16-17-6-4-3-5-7-17/h3-7,12-14,20-22,24H,8-11,15-16H2,1-2H3,(H,28,31)
InChIKeyUODUZORFVBINOG-UHFFFAOYSA-N
XLogP4.41
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of N-benzyl-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide (CID 143830070) is N-benzyl-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for N-benzyl-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for N-benzyl-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide is CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C(C(=O)NCc3ccccc3)CCC12.
What is the InChIKey of N-benzyl-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is UODUZORFVBINOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-26-13-12-19(29)14-18(26)8-9-20-21-10-11-22(27(21,2)15-23(30)24(20)26)25(31)28-16-17-6-4-3-5-7-17/h3-7,12-14,20-22,24H,8-11,15-16H2,1-2H3,(H,28,31).
What are the key properties of N-benzyl-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide?
N-benzyl-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 143830070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).