[(1R,2S,5S,10S,14R,15R,17R,21R,23R)-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-en-5-yl]methyl 4-methylbenzenesulfonate

C40H60O5S — CID 56934604

IUPAC[(1R,2S,5S,10S,14R,15R,17R,21R,23R)-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-en-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H]6OC(C)(C)O[C@@H]6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1
InChIInChI=1S/C40H60O5S/c1-26-11-13-27(14-12-26)46(41,42)43-25-40-21-19-34(2,3)23-29(40)28-15-16-32-37(8)24-30-33(45-36(6,7)44-30)35(4,5)31(37)17-18-39(32,10)38(28,9)20-22-40/h11-15,29-33H,16-25H2,1-10H3/t29-,30+,31-,32+,33-,37-,38+,39+,40+/m0/s1
InChIKeyHZIWWNJPDXXMGC-VAHAEWKHSA-N
MW652.98 g/mol
LogP9.63
Rot. Bonds4

About [(1R,2S,5S,10S,14R,15R,17R,21R,23R)-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-en-5-yl]methyl 4-methylbenzenesulfonate

[(1R,2S,5S,10S,14R,15R,17R,21R,23R)-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-en-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 56934604) has the molecular formula C40H60O5S and a molecular weight of 652.98 g/mol. Its IUPAC name is [(1R,2S,5S,10S,14R,15R,17R,21R,23R)-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-en-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,5S,10S,14R,15R,17R,21R,23R)-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-en-5-yl]methyl 4-methylbenzenesulfonate
PubChem CID56934604
Molecular FormulaC40H60O5S
Molecular Weight652.98 g/mol
Exact Mass652.42
IUPAC Name[(1R,2S,5S,10S,14R,15R,17R,21R,23R)-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-en-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H]6OC(C)(C)O[C@@H]6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1
InChIInChI=1S/C40H60O5S/c1-26-11-13-27(14-12-26)46(41,42)43-25-40-21-19-34(2,3)23-29(40)28-15-16-32-37(8)24-30-33(45-36(6,7)44-30)35(4,5)31(37)17-18-39(32,10)38(28,9)20-22-40/h11-15,29-33H,16-25H2,1-10H3/t29-,30+,31-,32+,33-,37-,38+,39+,40+/m0/s1
InChIKeyHZIWWNJPDXXMGC-VAHAEWKHSA-N
XLogP9.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.98
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,2S,5S,10S,14R,15R,17R,21R,23R)-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-en-5-yl]methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,10S,14R,15R,17R,21R,23R)-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-en-5-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S,5S,10S,14R,15R,17R,21R,23R)-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-en-5-yl]methyl 4-methylbenzenesulfonate (CID 56934604) is [(1R,2S,5S,10S,14R,15R,17R,21R,23R)-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-en-5-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S,5S,10S,14R,15R,17R,21R,23R)-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-en-5-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S,5S,10S,14R,15R,17R,21R,23R)-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-en-5-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H]6OC(C)(C)O[C@@H]6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1.
What is the InChIKey of [(1R,2S,5S,10S,14R,15R,17R,21R,23R)-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-en-5-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is HZIWWNJPDXXMGC-VAHAEWKHSA-N. The full InChI is InChI=1S/C40H60O5S/c1-26-11-13-27(14-12-26)46(41,42)43-25-40-21-19-34(2,3)23-29(40)28-15-16-32-37(8)24-30-33(45-36(6,7)44-30)35(4,5)31(37)17-18-39(32,10)38(28,9)20-22-40/h11-15,29-33H,16-25H2,1-10H3/t29-,30+,31-,32+,33-,37-,38+,39+,40+/m0/s1.
What are the key properties of [(1R,2S,5S,10S,14R,15R,17R,21R,23R)-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-en-5-yl]methyl 4-methylbenzenesulfonate?
[(1R,2S,5S,10S,14R,15R,17R,21R,23R)-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-en-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 652.98 g/mol, XLogP of 9.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,10S,14R,15R,17R,21R,23R)-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-en-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 56934604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).