[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-octadec-9-enoyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl octadec-9-enoate

C66H114O4 — CID 91352537

About [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-octadec-9-enoyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl octadec-9-enoate

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-octadec-9-enoyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl octadec-9-enoate (PubChem CID 91352537) has the molecular formula C66H114O4 and a molecular weight of 971.63 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-octadec-9-enoyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl octadec-9-enoate.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-octadec-9-enoyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl octadec-9-enoate
• PubChem CID: 91352537
• Molecular Formula: C66H114O4
• Molecular Weight: 971.63 g/mol
• Exact Mass: 970.87
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-octadec-9-enoyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl octadec-9-enoate
• SMILES: C=C(C)[C@@H]1CC[C@]2(COC(=O)CCCCCCCC=CCCCCCCCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCCCCC=CCCCCCCCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C66H114O4/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-59(67)69-52-66-49-44-54(53(3)4)61(66)55-42-43-57-63(7)47-46-58(62(5,6)56(63)45-48-65(57,9)64(55,8)50-51-66)70-60(68)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h24-27,54-58,61H,3,10-23,28-52H2,1-2,4-9H3/t54-,55+,56-,57+,58-,61+,63-,64+,65+,66+/m0/s1
• InChIKey: ILVXJHOKCMIQFJ-KCSHISHBSA-N
• XLogP: 20.17
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 34
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.63
LogP ≤ 5	20.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-octadec-9-enoyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl octadec-9-enoate?

The IUPAC name of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-octadec-9-enoyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl octadec-9-enoate (CID 91352537) is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-octadec-9-enoyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl octadec-9-enoate.

What is the SMILES notation for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-octadec-9-enoyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl octadec-9-enoate?

The canonical SMILES for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-octadec-9-enoyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl octadec-9-enoate is C=C(C)[C@@H]1CC[C@]2(COC(=O)CCCCCCCC=CCCCCCCCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCCCCC=CCCCCCCCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-octadec-9-enoyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl octadec-9-enoate?

The InChIKey is ILVXJHOKCMIQFJ-KCSHISHBSA-N. The full InChI is InChI=1S/C66H114O4/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-59(67)69-52-66-49-44-54(53(3)4)61(66)55-42-43-57-63(7)47-46-58(62(5,6)56(63)45-48-65(57,9)64(55,8)50-51-66)70-60(68)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h24-27,54-58,61H,3,10-23,28-52H2,1-2,4-9H3/t54-,55+,56-,57+,58-,61+,63-,64+,65+,66+/m0/s1.

What are the key properties of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-octadec-9-enoyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl octadec-9-enoate?

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-octadec-9-enoyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl octadec-9-enoate has a molecular weight of 971.63 g/mol, XLogP of 20.17, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-octadec-9-enoyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl octadec-9-enoate is sourced from PubChem (CID 91352537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).