(2R,8S,14S,20R)-6,12,18,24-tetrakis[(2S)-2-methylbutoxy]-2,8,14,20-tetra(undecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol

C92H152O8 — CID 11829307

About (2R,8S,14S,20R)-6,12,18,24-tetrakis[(2S)-2-methylbutoxy]-2,8,14,20-tetra(undecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol

(2R,8S,14S,20R)-6,12,18,24-tetrakis[(2S)-2-methylbutoxy]-2,8,14,20-tetra(undecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol (PubChem CID 11829307) has the molecular formula C92H152O8 and a molecular weight of 1386.22 g/mol. Its IUPAC name is (2R,8S,14S,20R)-6,12,18,24-tetrakis[(2S)-2-methylbutoxy]-2,8,14,20-tetra(undecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol.

Molecular Properties

• Compound Name: (2R,8S,14S,20R)-6,12,18,24-tetrakis[(2S)-2-methylbutoxy]-2,8,14,20-tetra(undecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol
• PubChem CID: 11829307
• Molecular Formula: C92H152O8
• Molecular Weight: 1386.22 g/mol
• Exact Mass: 1385.15
• IUPAC Name: (2R,8S,14S,20R)-6,12,18,24-tetrakis[(2S)-2-methylbutoxy]-2,8,14,20-tetra(undecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol
• SMILES: CCCCCCCCCCC[C@@H]1c2cc(c(OC[C@@H](C)CC)cc2O)[C@@H](CCCCCCCCCCC)c2cc(c(OC[C@@H](C)CC)cc2O)[C@@H](CCCCCCCCCCC)c2cc(c(OC[C@@H](C)CC)cc2O)[C@H](CCCCCCCCCCC)c2cc1c(OC[C@@H](C)CC)cc2O
• InChI: InChI=1S/C92H152O8/c1-13-21-25-29-33-37-41-45-49-53-73-77-57-82(90(61-85(77)93)98-66-70(10)18-6)75(55-51-47-43-39-35-31-27-23-15-3)79-59-84(92(63-87(79)95)100-68-72(12)20-8)76(56-52-48-44-40-36-32-28-24-16-4)80-60-83(91(64-88(80)96)99-67-71(11)19-7)74(54-50-46-42-38-34-30-26-22-14-2)78-58-81(73)89(62-86(78)94)97-65-69(9)17-5/h57-64,69-76,93-96H,13-56,65-68H2,1-12H3/t69-,70-,71-,72-,73-,74-,75+,76+/m0/s1
• InChIKey: ZNOORSAQICBDOD-ITFXOCBASA-N
• XLogP: 28.73
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 56
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1386.22
LogP ≤ 5	28.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,8S,14S,20R)-6,12,18,24-tetrakis[(2S)-2-methylbutoxy]-2,8,14,20-tetra(undecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol?

The IUPAC name of (2R,8S,14S,20R)-6,12,18,24-tetrakis[(2S)-2-methylbutoxy]-2,8,14,20-tetra(undecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol (CID 11829307) is (2R,8S,14S,20R)-6,12,18,24-tetrakis[(2S)-2-methylbutoxy]-2,8,14,20-tetra(undecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol.

What is the SMILES notation for (2R,8S,14S,20R)-6,12,18,24-tetrakis[(2S)-2-methylbutoxy]-2,8,14,20-tetra(undecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol?

The canonical SMILES for (2R,8S,14S,20R)-6,12,18,24-tetrakis[(2S)-2-methylbutoxy]-2,8,14,20-tetra(undecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol is CCCCCCCCCCC[C@@H]1c2cc(c(OC[C@@H](C)CC)cc2O)[C@@H](CCCCCCCCCCC)c2cc(c(OC[C@@H](C)CC)cc2O)[C@@H](CCCCCCCCCCC)c2cc(c(OC[C@@H](C)CC)cc2O)[C@H](CCCCCCCCCCC)c2cc1c(OC[C@@H](C)CC)cc2O.

What is the InChIKey of (2R,8S,14S,20R)-6,12,18,24-tetrakis[(2S)-2-methylbutoxy]-2,8,14,20-tetra(undecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol?

The InChIKey is ZNOORSAQICBDOD-ITFXOCBASA-N. The full InChI is InChI=1S/C92H152O8/c1-13-21-25-29-33-37-41-45-49-53-73-77-57-82(90(61-85(77)93)98-66-70(10)18-6)75(55-51-47-43-39-35-31-27-23-15-3)79-59-84(92(63-87(79)95)100-68-72(12)20-8)76(56-52-48-44-40-36-32-28-24-16-4)80-60-83(91(64-88(80)96)99-67-71(11)19-7)74(54-50-46-42-38-34-30-26-22-14-2)78-58-81(73)89(62-86(78)94)97-65-69(9)17-5/h57-64,69-76,93-96H,13-56,65-68H2,1-12H3/t69-,70-,71-,72-,73-,74-,75+,76+/m0/s1.

What are the key properties of (2R,8S,14S,20R)-6,12,18,24-tetrakis[(2S)-2-methylbutoxy]-2,8,14,20-tetra(undecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol?

(2R,8S,14S,20R)-6,12,18,24-tetrakis[(2S)-2-methylbutoxy]-2,8,14,20-tetra(undecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol has a molecular weight of 1386.22 g/mol, XLogP of 28.73, 56 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,8S,14S,20R)-6,12,18,24-tetrakis[(2S)-2-methylbutoxy]-2,8,14,20-tetra(undecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol is sourced from PubChem (CID 11829307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).