methyl 3-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate

C47H70N2O5 — CID 67952964

About methyl 3-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate

methyl 3-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate (PubChem CID 67952964) has the molecular formula C47H70N2O5 and a molecular weight of 743.09 g/mol. Its IUPAC name is methyl 3-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
• PubChem CID: 67952964
• Molecular Formula: C47H70N2O5
• Molecular Weight: 743.09 g/mol
• Exact Mass: 742.53
• IUPAC Name: methyl 3-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(CCC(=O)OC)CCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C47H70N2O5/c1-31(2)34-17-24-47(42(52)48-27-30-49(28-20-39(50)53-9)29-21-40(51)54-10)26-25-45(7)36(41(34)47)15-16-38-44(6)22-18-35(33-13-11-32(3)12-14-33)43(4,5)37(44)19-23-46(38,45)8/h11-14,18,34,36-38,41H,1,15-17,19-30H2,2-10H3,(H,48,52)/t34-,36+,37-,38+,41+,44-,45+,46+,47-/m0/s1
• InChIKey: PDMGLCLODNEDOP-AERYTRHISA-N
• XLogP: 9.19
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.09
LogP ≤ 5	9.19
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 methyl 3-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?

The IUPAC name of methyl 3-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate (CID 67952964) is methyl 3-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate.

What is the SMILES notation for methyl 3-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?

The canonical SMILES for methyl 3-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate is C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(CCC(=O)OC)CCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of methyl 3-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?

The InChIKey is PDMGLCLODNEDOP-AERYTRHISA-N. The full InChI is InChI=1S/C47H70N2O5/c1-31(2)34-17-24-47(42(52)48-27-30-49(28-20-39(50)53-9)29-21-40(51)54-10)26-25-45(7)36(41(34)47)15-16-38-44(6)22-18-35(33-13-11-32(3)12-14-33)43(4,5)37(44)19-23-46(38,45)8/h11-14,18,34,36-38,41H,1,15-17,19-30H2,2-10H3,(H,48,52)/t34-,36+,37-,38+,41+,44-,45+,46+,47-/m0/s1.

What are the key properties of methyl 3-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?

methyl 3-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate has a molecular weight of 743.09 g/mol, XLogP of 9.19, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 67952964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).