methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methylbut-3-en-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate

C27H39NO3 — CID 67841729

About methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methylbut-3-en-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate

methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methylbut-3-en-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate (PubChem CID 67841729) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methylbut-3-en-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methylbut-3-en-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
• PubChem CID: 67841729
• Molecular Formula: C27H39NO3
• Molecular Weight: 425.61 g/mol
• Exact Mass: 425.29
• IUPAC Name: methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methylbut-3-en-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
• SMILES: C=CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)OC)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H39NO3/c1-7-25(2,3)28-23(29)22-11-10-20-19-9-8-18-16-17(24(30)31-6)12-14-26(18,4)21(19)13-15-27(20,22)5/h7-8,16,19-22H,1,9-15H2,2-6H3,(H,28,29)/t19-,20-,21-,22+,26-,27-/m0/s1
• InChIKey: PWEGTZXEQWTENB-SATFXIDDSA-N
• XLogP: 5.36
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.61
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methylbut-3-en-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate?

The IUPAC name of methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methylbut-3-en-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate (CID 67841729) is methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methylbut-3-en-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate.

What is the SMILES notation for methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methylbut-3-en-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate?

The canonical SMILES for methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methylbut-3-en-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate is C=CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)OC)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methylbut-3-en-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate?

The InChIKey is PWEGTZXEQWTENB-SATFXIDDSA-N. The full InChI is InChI=1S/C27H39NO3/c1-7-25(2,3)28-23(29)22-11-10-20-19-9-8-18-16-17(24(30)31-6)12-14-26(18,4)21(19)13-15-27(20,22)5/h7-8,16,19-22H,1,9-15H2,2-6H3,(H,28,29)/t19-,20-,21-,22+,26-,27-/m0/s1.

What are the key properties of methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methylbut-3-en-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate?

methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methylbut-3-en-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate has a molecular weight of 425.61 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methylbut-3-en-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate is sourced from PubChem (CID 67841729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).