[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-[(2S,4R,5R)-4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethylamino]-4-oxobutanoate

C42H60N2O8 — CID 124898012

About [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-[(2S,4R,5R)-4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethylamino]-4-oxobutanoate

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-[(2S,4R,5R)-4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethylamino]-4-oxobutanoate (PubChem CID 124898012) has the molecular formula C42H60N2O8 and a molecular weight of 720.95 g/mol. Its IUPAC name is [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-[(2S,4R,5R)-4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-[(2S,4R,5R)-4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethylamino]-4-oxobutanoate
• PubChem CID: 124898012
• Molecular Formula: C42H60N2O8
• Molecular Weight: 720.95 g/mol
• Exact Mass: 720.43
• IUPAC Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-[(2S,4R,5R)-4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethylamino]-4-oxobutanoate
• SMILES: COc1ccc([C@]2(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]43C)C[C@H](C)N(C)C[C@@H]2C)cc1
• InChI: InChI=1S/C42H60N2O8/c1-26-24-44(5)27(2)22-41(26,28-7-10-31(51-6)11-8-28)19-20-43-36(48)13-14-37(49)52-25-35(47)42(50)18-16-33-32-12-9-29-21-30(45)15-17-39(29,3)38(32)34(46)23-40(33,42)4/h7-8,10-11,21,26-27,32-34,38,46,50H,9,12-20,22-25H2,1-6H3,(H,43,48)/t26-,27-,32-,33-,34-,38+,39-,40-,41+,42-/m0/s1
• InChIKey: OMUYNHPTGXLOKQ-LXWIXSRTSA-N
• XLogP: 4.93
• TPSA: 142.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.95
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-[(2S,4R,5R)-4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethylamino]-4-oxobutanoate?

The IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-[(2S,4R,5R)-4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethylamino]-4-oxobutanoate (CID 124898012) is [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-[(2S,4R,5R)-4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethylamino]-4-oxobutanoate.

What is the SMILES notation for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-[(2S,4R,5R)-4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethylamino]-4-oxobutanoate?

The canonical SMILES for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-[(2S,4R,5R)-4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethylamino]-4-oxobutanoate is COc1ccc([C@]2(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]43C)C[C@H](C)N(C)C[C@@H]2C)cc1.

What is the InChIKey of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-[(2S,4R,5R)-4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethylamino]-4-oxobutanoate?

The InChIKey is OMUYNHPTGXLOKQ-LXWIXSRTSA-N. The full InChI is InChI=1S/C42H60N2O8/c1-26-24-44(5)27(2)22-41(26,28-7-10-31(51-6)11-8-28)19-20-43-36(48)13-14-37(49)52-25-35(47)42(50)18-16-33-32-12-9-29-21-30(45)15-17-39(29,3)38(32)34(46)23-40(33,42)4/h7-8,10-11,21,26-27,32-34,38,46,50H,9,12-20,22-25H2,1-6H3,(H,43,48)/t26-,27-,32-,33-,34-,38+,39-,40-,41+,42-/m0/s1.

What are the key properties of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-[(2S,4R,5R)-4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethylamino]-4-oxobutanoate?

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-[(2S,4R,5R)-4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethylamino]-4-oxobutanoate has a molecular weight of 720.95 g/mol, XLogP of 4.93, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-[(2S,4R,5R)-4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 124898012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).