methyl 2-[4-[4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]butanoylamino]phenyl]acetate

C45H66N2O6 — CID 67781705

About methyl 2-[4-[4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]butanoylamino]phenyl]acetate

methyl 2-[4-[4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]butanoylamino]phenyl]acetate (PubChem CID 67781705) has the molecular formula C45H66N2O6 and a molecular weight of 731.03 g/mol. Its IUPAC name is methyl 2-[4-[4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]butanoylamino]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]butanoylamino]phenyl]acetate
• PubChem CID: 67781705
• Molecular Formula: C45H66N2O6
• Molecular Weight: 731.03 g/mol
• Exact Mass: 730.49
• IUPAC Name: methyl 2-[4-[4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]butanoylamino]phenyl]acetate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCC(=O)Nc3ccc(CC(=O)OC)cc3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C45H66N2O6/c1-28(2)32-18-23-45(40(51)46-26-10-11-37(49)47-31-14-12-30(13-15-31)27-38(50)52-9)25-24-43(7)33(39(32)45)16-17-35-42(6)21-20-36(53-29(3)48)41(4,5)34(42)19-22-44(35,43)8/h12-15,32-36,39H,1,10-11,16-27H2,2-9H3,(H,46,51)(H,47,49)/t32-,33+,34-,35?,36-,39+,42-,43+,44+,45-/m0/s1
• InChIKey: CIWHMIQJFXGBKT-AFSFVDARSA-N
• XLogP: 8.83
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.03
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]butanoylamino]phenyl]acetate?

The IUPAC name of methyl 2-[4-[4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]butanoylamino]phenyl]acetate (CID 67781705) is methyl 2-[4-[4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]butanoylamino]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]butanoylamino]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]butanoylamino]phenyl]acetate is C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCC(=O)Nc3ccc(CC(=O)OC)cc3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of methyl 2-[4-[4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]butanoylamino]phenyl]acetate?

The InChIKey is CIWHMIQJFXGBKT-AFSFVDARSA-N. The full InChI is InChI=1S/C45H66N2O6/c1-28(2)32-18-23-45(40(51)46-26-10-11-37(49)47-31-14-12-30(13-15-31)27-38(50)52-9)25-24-43(7)33(39(32)45)16-17-35-42(6)21-20-36(53-29(3)48)41(4,5)34(42)19-22-44(35,43)8/h12-15,32-36,39H,1,10-11,16-27H2,2-9H3,(H,46,51)(H,47,49)/t32-,33+,34-,35?,36-,39+,42-,43+,44+,45-/m0/s1.

What are the key properties of methyl 2-[4-[4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]butanoylamino]phenyl]acetate?

methyl 2-[4-[4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]butanoylamino]phenyl]acetate has a molecular weight of 731.03 g/mol, XLogP of 8.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]butanoylamino]phenyl]acetate is sourced from PubChem (CID 67781705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).