1-O-[[(2S)-2-ethyl-1-(4-methylpentyl)-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl]methyl] 4-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanedioate

C47H70O6 — CID 166888254

About 1-O-[[(2S)-2-ethyl-1-(4-methylpentyl)-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl]methyl] 4-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanedioate

1-O-[[(2S)-2-ethyl-1-(4-methylpentyl)-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl]methyl] 4-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanedioate (PubChem CID 166888254) has the molecular formula C47H70O6 and a molecular weight of 731.07 g/mol. Its IUPAC name is 1-O-[[(2S)-2-ethyl-1-(4-methylpentyl)-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl]methyl] 4-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[[(2S)-2-ethyl-1-(4-methylpentyl)-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl]methyl] 4-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanedioate
• PubChem CID: 166888254
• Molecular Formula: C47H70O6
• Molecular Weight: 731.07 g/mol
• Exact Mass: 730.52
• IUPAC Name: 1-O-[[(2S)-2-ethyl-1-(4-methylpentyl)-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl]methyl] 4-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanedioate
• SMILES: CC[C@]1(COC(=O)CCC(=O)O[C@H]2CCC3C4C(C)CC5=CC(=O)CCC5C4C(C)C[C@@]32C)CCC2C3CCC(=O)C=C3CCC2C1CCCC(C)C
• InChI: InChI=1S/C47H70O6/c1-7-47(22-21-37-35-15-12-33(48)24-31(35)11-14-38(37)39(47)10-8-9-28(2)3)27-52-42(50)19-20-43(51)53-41-18-17-40-45-29(4)23-32-25-34(49)13-16-36(32)44(45)30(5)26-46(40,41)6/h24-25,28-30,35-41,44-45H,7-23,26-27H2,1-6H3/t29?,30?,35?,36?,37?,38?,39?,40?,41-,44?,45?,46-,47+/m0/s1
• InChIKey: KKWWGVJEEFSFLY-JPOZSWDMSA-N
• XLogP: 10.42
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.07
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-O-[[(2S)-2-ethyl-1-(4-methylpentyl)-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl]methyl] 4-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanedioate?

The IUPAC name of 1-O-[[(2S)-2-ethyl-1-(4-methylpentyl)-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl]methyl] 4-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanedioate (CID 166888254) is 1-O-[[(2S)-2-ethyl-1-(4-methylpentyl)-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl]methyl] 4-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanedioate.

What is the SMILES notation for 1-O-[[(2S)-2-ethyl-1-(4-methylpentyl)-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl]methyl] 4-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanedioate?

The canonical SMILES for 1-O-[[(2S)-2-ethyl-1-(4-methylpentyl)-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl]methyl] 4-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanedioate is CC[C@]1(COC(=O)CCC(=O)O[C@H]2CCC3C4C(C)CC5=CC(=O)CCC5C4C(C)C[C@@]32C)CCC2C3CCC(=O)C=C3CCC2C1CCCC(C)C.

What is the InChIKey of 1-O-[[(2S)-2-ethyl-1-(4-methylpentyl)-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl]methyl] 4-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanedioate?

The InChIKey is KKWWGVJEEFSFLY-JPOZSWDMSA-N. The full InChI is InChI=1S/C47H70O6/c1-7-47(22-21-37-35-15-12-33(48)24-31(35)11-14-38(37)39(47)10-8-9-28(2)3)27-52-42(50)19-20-43(51)53-41-18-17-40-45-29(4)23-32-25-34(49)13-16-36(32)44(45)30(5)26-46(40,41)6/h24-25,28-30,35-41,44-45H,7-23,26-27H2,1-6H3/t29?,30?,35?,36?,37?,38?,39?,40?,41-,44?,45?,46-,47+/m0/s1.

What are the key properties of 1-O-[[(2S)-2-ethyl-1-(4-methylpentyl)-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl]methyl] 4-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanedioate?

1-O-[[(2S)-2-ethyl-1-(4-methylpentyl)-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl]methyl] 4-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanedioate has a molecular weight of 731.07 g/mol, XLogP of 10.42, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[(2S)-2-ethyl-1-(4-methylpentyl)-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl]methyl] 4-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanedioate is sourced from PubChem (CID 166888254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).