[4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] 2-(2-methylpropyl)cyclohexane-1-carboxylate

C76H100O7 — CID 162933972

About [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] 2-(2-methylpropyl)cyclohexane-1-carboxylate

[4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] 2-(2-methylpropyl)cyclohexane-1-carboxylate (PubChem CID 162933972) has the molecular formula C76H100O7 and a molecular weight of 1125.63 g/mol. Its IUPAC name is [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] 2-(2-methylpropyl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] 2-(2-methylpropyl)cyclohexane-1-carboxylate
• PubChem CID: 162933972
• Molecular Formula: C76H100O7
• Molecular Weight: 1125.63 g/mol
• Exact Mass: 1124.75
• IUPAC Name: [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] 2-(2-methylpropyl)cyclohexane-1-carboxylate
• SMILES: CC(C)CC1CCCCC1C(=O)OC1CC(C)C(O)(CCC2=CC(=O)OC2)C2(C(O)CCC(C)CCCc3ccccc3)C(O)CCC(C)(C3CCC45CCC6CC7(c8ccccc8)CCCCC7c7ccc8cccc(c8c7C64)C5C3)C12
• InChI: InChI=1S/C76H100O7/c1-48(2)42-54-22-12-13-26-58(54)71(80)83-63-43-50(4)75(81,41-33-52-44-66(79)82-47-52)76(64(77)32-29-49(3)18-16-21-51-19-8-6-9-20-51)65(78)36-38-72(5,70(63)76)57-35-40-73-39-34-55-46-74(56-24-10-7-11-25-56)37-15-14-28-61(74)60-31-30-53-23-17-27-59(62(73)45-57)67(53)68(60)69(55)73/h6-11,17,19-20,23-25,27,30-31,44,48-50,54-55,57-58,61-65,69-70,77-78,81H,12-16,18,21-22,26,28-29,32-43,45-47H2,1-5H3
• InChIKey: MLWILPKDINOUQL-UHFFFAOYSA-N
• XLogP: 16.58
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.63
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] 2-(2-methylpropyl)cyclohexane-1-carboxylate?

The IUPAC name of [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] 2-(2-methylpropyl)cyclohexane-1-carboxylate (CID 162933972) is [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] 2-(2-methylpropyl)cyclohexane-1-carboxylate.

What is the SMILES notation for [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] 2-(2-methylpropyl)cyclohexane-1-carboxylate?

The canonical SMILES for [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] 2-(2-methylpropyl)cyclohexane-1-carboxylate is CC(C)CC1CCCCC1C(=O)OC1CC(C)C(O)(CCC2=CC(=O)OC2)C2(C(O)CCC(C)CCCc3ccccc3)C(O)CCC(C)(C3CCC45CCC6CC7(c8ccccc8)CCCCC7c7ccc8cccc(c8c7C64)C5C3)C12.

What is the InChIKey of [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] 2-(2-methylpropyl)cyclohexane-1-carboxylate?

The InChIKey is MLWILPKDINOUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H100O7/c1-48(2)42-54-22-12-13-26-58(54)71(80)83-63-43-50(4)75(81,41-33-52-44-66(79)82-47-52)76(64(77)32-29-49(3)18-16-21-51-19-8-6-9-20-51)65(78)36-38-72(5,70(63)76)57-35-40-73-39-34-55-46-74(56-24-10-7-11-25-56)37-15-14-28-61(74)60-31-30-53-23-17-27-59(62(73)45-57)67(53)68(60)69(55)73/h6-11,17,19-20,23-25,27,30-31,44,48-50,54-55,57-58,61-65,69-70,77-78,81H,12-16,18,21-22,26,28-29,32-43,45-47H2,1-5H3.

What are the key properties of [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] 2-(2-methylpropyl)cyclohexane-1-carboxylate?

[4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] 2-(2-methylpropyl)cyclohexane-1-carboxylate has a molecular weight of 1125.63 g/mol, XLogP of 16.58, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] 2-(2-methylpropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 162933972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).