[(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]methanol

C33H54O3 — CID 56934482

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]methanol
SMILESCC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]6OC(C)(C)O[C@@H]6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C33H54O3/c1-27(2)14-16-33(20-34)17-15-31(8)21(22(33)18-27)10-11-25-30(7)19-23-26(36-29(5,6)35-23)28(3,4)24(30)12-13-32(25,31)9/h10,22-26,34H,11-20H2,1-9H3/t22-,23+,24-,25+,26-,30-,31+,32+,33+/m0/s1
InChIKeyIONSYCTXCGCPDP-ZSYGMLCOSA-N
MW498.79 g/mol
LogP7.91
Rot. Bonds1

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]methanol

[(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]methanol (PubChem CID 56934482) has the molecular formula C33H54O3 and a molecular weight of 498.79 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]methanol.

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]methanol
PubChem CID56934482
Molecular FormulaC33H54O3
Molecular Weight498.79 g/mol
Exact Mass498.41
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]methanol
SMILESCC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]6OC(C)(C)O[C@@H]6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C33H54O3/c1-27(2)14-16-33(20-34)17-15-31(8)21(22(33)18-27)10-11-25-30(7)19-23-26(36-29(5,6)35-23)28(3,4)24(30)12-13-32(25,31)9/h10,22-26,34H,11-20H2,1-9H3/t22-,23+,24-,25+,26-,30-,31+,32+,33+/m0/s1
InChIKeyIONSYCTXCGCPDP-ZSYGMLCOSA-N
XLogP7.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.79
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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]methanol 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]methanol?
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]methanol (CID 56934482) 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]methanol.
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]methanol?
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]methanol is CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]6OC(C)(C)O[C@@H]6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
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]methanol?
The InChIKey is IONSYCTXCGCPDP-ZSYGMLCOSA-N. The full InChI is InChI=1S/C33H54O3/c1-27(2)14-16-33(20-34)17-15-31(8)21(22(33)18-27)10-11-25-30(7)19-23-26(36-29(5,6)35-23)28(3,4)24(30)12-13-32(25,31)9/h10,22-26,34H,11-20H2,1-9H3/t22-,23+,24-,25+,26-,30-,31+,32+,33+/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]methanol?
[(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]methanol has a molecular weight of 498.79 g/mol, XLogP of 7.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 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]methanol is sourced from PubChem (CID 56934482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).