2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-5-methyl-3,1-benzoxazin-4-one

C31H43NO3 — CID 167509873

IUPAC2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-5-methyl-3,1-benzoxazin-4-one
SMILESCc1cccc2nc(CCCC3CCC4C5C(O)CC6CCCCC6(C)C5CCC34C)oc(=O)c12
InChIInChI=1S/C31H43NO3/c1-19-8-6-11-24-27(19)29(34)35-26(32-24)12-7-10-20-13-14-22-28-23(15-17-31(20,22)3)30(2)16-5-4-9-21(30)18-25(28)33/h6,8,11,20-23,25,28,33H,4-5,7,9-10,12-18H2,1-3H3
InChIKeyXCBGNZAKYLFMAH-UHFFFAOYSA-N
MW477.69 g/mol
LogP6.84
Rot. Bonds4

About 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-5-methyl-3,1-benzoxazin-4-one

2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-5-methyl-3,1-benzoxazin-4-one (PubChem CID 167509873) has the molecular formula C31H43NO3 and a molecular weight of 477.69 g/mol. Its IUPAC name is 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-5-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-5-methyl-3,1-benzoxazin-4-one
PubChem CID167509873
Molecular FormulaC31H43NO3
Molecular Weight477.69 g/mol
Exact Mass477.32
IUPAC Name2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-5-methyl-3,1-benzoxazin-4-one
SMILESCc1cccc2nc(CCCC3CCC4C5C(O)CC6CCCCC6(C)C5CCC34C)oc(=O)c12
InChIInChI=1S/C31H43NO3/c1-19-8-6-11-24-27(19)29(34)35-26(32-24)12-7-10-20-13-14-22-28-23(15-17-31(20,22)3)30(2)16-5-4-9-21(30)18-25(28)33/h6,8,11,20-23,25,28,33H,4-5,7,9-10,12-18H2,1-3H3
InChIKeyXCBGNZAKYLFMAH-UHFFFAOYSA-N
XLogP6.84
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-5-methyl-3,1-benzoxazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-5-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-5-methyl-3,1-benzoxazin-4-one (CID 167509873) is 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-5-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-5-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-5-methyl-3,1-benzoxazin-4-one is Cc1cccc2nc(CCCC3CCC4C5C(O)CC6CCCCC6(C)C5CCC34C)oc(=O)c12.
What is the InChIKey of 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-5-methyl-3,1-benzoxazin-4-one?
The InChIKey is XCBGNZAKYLFMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO3/c1-19-8-6-11-24-27(19)29(34)35-26(32-24)12-7-10-20-13-14-22-28-23(15-17-31(20,22)3)30(2)16-5-4-9-21(30)18-25(28)33/h6,8,11,20-23,25,28,33H,4-5,7,9-10,12-18H2,1-3H3.
What are the key properties of 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-5-methyl-3,1-benzoxazin-4-one?
2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-5-methyl-3,1-benzoxazin-4-one has a molecular weight of 477.69 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-5-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 167509873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).