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

C33H39NO9 — CID 11862214

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

[2-[(8S,9S,10R,11R,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(1,3-benzodioxol-4-ylmethylamino)-4-oxobutanoate (PubChem CID 11862214) has the molecular formula C33H39NO9 and a molecular weight of 593.67 g/mol. Its IUPAC name is [2-[(8S,9S,10R,11R,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(1,3-benzodioxol-4-ylmethylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-[(8S,9S,10R,11R,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(1,3-benzodioxol-4-ylmethylamino)-4-oxobutanoate
• PubChem CID: 11862214
• Molecular Formula: C33H39NO9
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.26
• IUPAC Name: [2-[(8S,9S,10R,11R,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(1,3-benzodioxol-4-ylmethylamino)-4-oxobutanoate
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccc2c1OCO2
• InChI: InChI=1S/C33H39NO9/c1-31-12-10-21(35)14-20(31)6-7-22-23-11-13-33(40,32(23,2)15-24(36)29(22)31)26(37)17-41-28(39)9-8-27(38)34-16-19-4-3-5-25-30(19)43-18-42-25/h3-5,10,12,14,22-24,29,36,40H,6-9,11,13,15-18H2,1-2H3,(H,34,38)/t22-,23-,24+,29+,31-,32+,33-/m0/s1
• InChIKey: BLVQLEYJEAAYBR-IKCOJDABSA-N
• XLogP: 2.93
• TPSA: 148.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [2-[(8S,9S,10R,11R,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(1,3-benzodioxol-4-ylmethylamino)-4-oxobutanoate (CID 11862214) is [2-[(8S,9S,10R,11R,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(1,3-benzodioxol-4-ylmethylamino)-4-oxobutanoate.

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

The canonical SMILES for [2-[(8S,9S,10R,11R,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(1,3-benzodioxol-4-ylmethylamino)-4-oxobutanoate is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccc2c1OCO2.

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

The InChIKey is BLVQLEYJEAAYBR-IKCOJDABSA-N. The full InChI is InChI=1S/C33H39NO9/c1-31-12-10-21(35)14-20(31)6-7-22-23-11-13-33(40,32(23,2)15-24(36)29(22)31)26(37)17-41-28(39)9-8-27(38)34-16-19-4-3-5-25-30(19)43-18-42-25/h3-5,10,12,14,22-24,29,36,40H,6-9,11,13,15-18H2,1-2H3,(H,34,38)/t22-,23-,24+,29+,31-,32+,33-/m0/s1.

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

[2-[(8S,9S,10R,11R,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(1,3-benzodioxol-4-ylmethylamino)-4-oxobutanoate has a molecular weight of 593.67 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9S,10R,11R,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(1,3-benzodioxol-4-ylmethylamino)-4-oxobutanoate is sourced from PubChem (CID 11862214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).