dimethyl 2-[[(1R,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]butanedioate

C36H55NO6 — CID 143591222

About dimethyl 2-[[(1R,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]butanedioate

dimethyl 2-[[(1R,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]butanedioate (PubChem CID 143591222) has the molecular formula C36H55NO6 and a molecular weight of 597.84 g/mol. Its IUPAC name is dimethyl 2-[[(1R,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]butanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[[(1R,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]butanedioate
• PubChem CID: 143591222
• Molecular Formula: C36H55NO6
• Molecular Weight: 597.84 g/mol
• Exact Mass: 597.40
• IUPAC Name: dimethyl 2-[[(1R,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]butanedioate
• SMILES: C=C(C)C1CCC2(C(=O)NC(CC(=O)OC)C(=O)OC)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C36H55NO6/c1-21(2)22-12-17-36(31(41)37-24(30(40)43-9)20-28(39)42-8)19-18-34(6)23(29(22)36)10-11-26-33(5)15-14-27(38)32(3,4)25(33)13-16-35(26,34)7/h22-26,29H,1,10-20H2,2-9H3,(H,37,41)/t22?,23?,24?,25?,26?,29?,33-,34+,35+,36?/m0/s1
• InChIKey: CNKAIOOJMTUXNC-UBCOQKDPSA-N
• XLogP: 6.43
• TPSA: 98.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.84
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(1R,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]butanedioate?

The IUPAC name of dimethyl 2-[[(1R,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]butanedioate (CID 143591222) is dimethyl 2-[[(1R,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]butanedioate.

What is the SMILES notation for dimethyl 2-[[(1R,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]butanedioate?

The canonical SMILES for dimethyl 2-[[(1R,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]butanedioate is C=C(C)C1CCC2(C(=O)NC(CC(=O)OC)C(=O)OC)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of dimethyl 2-[[(1R,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]butanedioate?

The InChIKey is CNKAIOOJMTUXNC-UBCOQKDPSA-N. The full InChI is InChI=1S/C36H55NO6/c1-21(2)22-12-17-36(31(41)37-24(30(40)43-9)20-28(39)42-8)19-18-34(6)23(29(22)36)10-11-26-33(5)15-14-27(38)32(3,4)25(33)13-16-35(26,34)7/h22-26,29H,1,10-20H2,2-9H3,(H,37,41)/t22?,23?,24?,25?,26?,29?,33-,34+,35+,36?/m0/s1.

What are the key properties of dimethyl 2-[[(1R,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]butanedioate?

dimethyl 2-[[(1R,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]butanedioate has a molecular weight of 597.84 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[(1R,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]butanedioate is sourced from PubChem (CID 143591222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).