[1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] 2,2-dimethylpropanoate

C27H40O4 — CID 70496222

About [1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] 2,2-dimethylpropanoate

[1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] 2,2-dimethylpropanoate (PubChem CID 70496222) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is [1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] 2,2-dimethylpropanoate
• PubChem CID: 70496222
• Molecular Formula: C27H40O4
• Molecular Weight: 428.61 g/mol
• Exact Mass: 428.29
• IUPAC Name: [1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] 2,2-dimethylpropanoate
• SMILES: CC(OC(=O)C(C)(C)C)C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H40O4/c1-16(31-24(30)25(2,3)4)23(29)22-10-9-20-19-8-7-17-15-18(28)11-13-26(17,5)21(19)12-14-27(20,22)6/h15-16,19-22H,7-14H2,1-6H3/t16?,19-,20-,21-,22+,26-,27-/m0/s1
• InChIKey: NRWBTLJACBOGNU-PMTFFFQGSA-N
• XLogP: 5.68
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.61
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] 2,2-dimethylpropanoate?

The IUPAC name of [1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] 2,2-dimethylpropanoate (CID 70496222) is [1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] 2,2-dimethylpropanoate is CC(OC(=O)C(C)(C)C)C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] 2,2-dimethylpropanoate?

The InChIKey is NRWBTLJACBOGNU-PMTFFFQGSA-N. The full InChI is InChI=1S/C27H40O4/c1-16(31-24(30)25(2,3)4)23(29)22-10-9-20-19-8-7-17-15-18(28)11-13-26(17,5)21(19)12-14-27(20,22)6/h15-16,19-22H,7-14H2,1-6H3/t16?,19-,20-,21-,22+,26-,27-/m0/s1.

What are the key properties of [1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] 2,2-dimethylpropanoate?

[1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 428.61 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 70496222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).