(17-acetyl-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl) N-(3-carbamoylphenyl)carbamate

C28H32N2O5 — CID 145476861

IUPAC(17-acetyl-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl) N-(3-carbamoylphenyl)carbamate
SMILESCC(=O)C1CCC2C3C=CC4=CC(=O)CCC4C3C(OC(=O)Nc3cccc(C(N)=O)c3)CC12C
InChIInChI=1S/C28H32N2O5/c1-15(31)22-10-11-23-21-8-6-16-13-19(32)7-9-20(16)25(21)24(14-28(22,23)2)35-27(34)30-18-5-3-4-17(12-18)26(29)33/h3-6,8,12-13,20-25H,7,9-11,14H2,1-2H3,(H2,29,33)(H,30,34)
InChIKeyWDRNTHPNODFOLI-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.44
Rot. Bonds4

About (17-acetyl-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl) N-(3-carbamoylphenyl)carbamate

(17-acetyl-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl) N-(3-carbamoylphenyl)carbamate (PubChem CID 145476861) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (17-acetyl-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl) N-(3-carbamoylphenyl)carbamate.

Molecular Properties

Compound Name(17-acetyl-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl) N-(3-carbamoylphenyl)carbamate
PubChem CID145476861
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(17-acetyl-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl) N-(3-carbamoylphenyl)carbamate
SMILESCC(=O)C1CCC2C3C=CC4=CC(=O)CCC4C3C(OC(=O)Nc3cccc(C(N)=O)c3)CC12C
InChIInChI=1S/C28H32N2O5/c1-15(31)22-10-11-23-21-8-6-16-13-19(32)7-9-20(16)25(21)24(14-28(22,23)2)35-27(34)30-18-5-3-4-17(12-18)26(29)33/h3-6,8,12-13,20-25H,7,9-11,14H2,1-2H3,(H2,29,33)(H,30,34)
InChIKeyWDRNTHPNODFOLI-UHFFFAOYSA-N
XLogP4.44
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (17-acetyl-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl) N-(3-carbamoylphenyl)carbamate?
The IUPAC name of (17-acetyl-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl) N-(3-carbamoylphenyl)carbamate (CID 145476861) is (17-acetyl-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl) N-(3-carbamoylphenyl)carbamate.
What is the SMILES notation for (17-acetyl-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl) N-(3-carbamoylphenyl)carbamate?
The canonical SMILES for (17-acetyl-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl) N-(3-carbamoylphenyl)carbamate is CC(=O)C1CCC2C3C=CC4=CC(=O)CCC4C3C(OC(=O)Nc3cccc(C(N)=O)c3)CC12C.
What is the InChIKey of (17-acetyl-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl) N-(3-carbamoylphenyl)carbamate?
The InChIKey is WDRNTHPNODFOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-15(31)22-10-11-23-21-8-6-16-13-19(32)7-9-20(16)25(21)24(14-28(22,23)2)35-27(34)30-18-5-3-4-17(12-18)26(29)33/h3-6,8,12-13,20-25H,7,9-11,14H2,1-2H3,(H2,29,33)(H,30,34).
What are the key properties of (17-acetyl-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl) N-(3-carbamoylphenyl)carbamate?
(17-acetyl-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl) N-(3-carbamoylphenyl)carbamate has a molecular weight of 476.57 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (17-acetyl-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl) N-(3-carbamoylphenyl)carbamate is sourced from PubChem (CID 145476861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).