[2-[(10R,13S,17R)-17-hydroxy-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-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoate

C33H41NO8 — CID 44666196

About [2-[(10R,13S,17R)-17-hydroxy-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-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoate

[2-[(10R,13S,17R)-17-hydroxy-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-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoate (PubChem CID 44666196) has the molecular formula C33H41NO8 and a molecular weight of 579.69 g/mol. Its IUPAC name is [2-[(10R,13S,17R)-17-hydroxy-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-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-[(10R,13S,17R)-17-hydroxy-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-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoate
• PubChem CID: 44666196
• Molecular Formula: C33H41NO8
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.28
• IUPAC Name: [2-[(10R,13S,17R)-17-hydroxy-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-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoate
• SMILES: C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H41NO8/c1-31-12-9-22(35)16-21(31)4-5-23-24(31)10-13-32(2)25(23)11-14-33(32,39)28(36)18-40-30(38)8-7-29(37)34-17-20-3-6-26-27(15-20)42-19-41-26/h3,6,15-16,23-25,39H,4-5,7-14,17-19H2,1-2H3,(H,34,37)/t23?,24?,25?,31-,32-,33-/m0/s1
• InChIKey: YMTWRIKLOREEMP-DQWZJFMRSA-N
• XLogP: 4.19
• TPSA: 128.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(10R,13S,17R)-17-hydroxy-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-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoate?

The IUPAC name of [2-[(10R,13S,17R)-17-hydroxy-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-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoate (CID 44666196) is [2-[(10R,13S,17R)-17-hydroxy-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-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoate.

What is the SMILES notation for [2-[(10R,13S,17R)-17-hydroxy-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-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoate?

The canonical SMILES for [2-[(10R,13S,17R)-17-hydroxy-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-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoate is C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccc2c(c1)OCO2.

What is the InChIKey of [2-[(10R,13S,17R)-17-hydroxy-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-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoate?

The InChIKey is YMTWRIKLOREEMP-DQWZJFMRSA-N. The full InChI is InChI=1S/C33H41NO8/c1-31-12-9-22(35)16-21(31)4-5-23-24(31)10-13-32(2)25(23)11-14-33(32,39)28(36)18-40-30(38)8-7-29(37)34-17-20-3-6-26-27(15-20)42-19-41-26/h3,6,15-16,23-25,39H,4-5,7-14,17-19H2,1-2H3,(H,34,37)/t23?,24?,25?,31-,32-,33-/m0/s1.

What are the key properties of [2-[(10R,13S,17R)-17-hydroxy-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-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoate?

[2-[(10R,13S,17R)-17-hydroxy-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-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoate has a molecular weight of 579.69 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10R,13S,17R)-17-hydroxy-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-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoate is sourced from PubChem (CID 44666196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).