(1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylic acid

C30H48O6 — CID 122189910

IUPAC(1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)[C@H](C(=O)OC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H48O6/c1-25(2)12-13-30(24(34)35)17(14-25)22-23(33)36-16-19-27(5)10-9-20(31)26(3,4)18(27)8-11-28(19,6)29(22,7)15-21(30)32/h17-22,31-32H,8-16H2,1-7H3,(H,34,35)/t17-,18-,19+,20-,21+,22-,27-,28+,29+,30+/m0/s1
InChIKeyIMRMRIVNDCUVSC-WCACNMRISA-N
MW504.71 g/mol
LogP5.05
Rot. Bonds1

About (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylic acid

(1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylic acid (PubChem CID 122189910) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylic acid
PubChem CID122189910
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Name(1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)[C@H](C(=O)OC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H48O6/c1-25(2)12-13-30(24(34)35)17(14-25)22-23(33)36-16-19-27(5)10-9-20(31)26(3,4)18(27)8-11-28(19,6)29(22,7)15-21(30)32/h17-22,31-32H,8-16H2,1-7H3,(H,34,35)/t17-,18-,19+,20-,21+,22-,27-,28+,29+,30+/m0/s1
InChIKeyIMRMRIVNDCUVSC-WCACNMRISA-N
XLogP5.05
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylic acid?
The IUPAC name of (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylic acid (CID 122189910) is (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylic acid.
What is the SMILES notation for (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylic acid?
The canonical SMILES for (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)[C@H](C(=O)OC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylic acid?
The InChIKey is IMRMRIVNDCUVSC-WCACNMRISA-N. The full InChI is InChI=1S/C30H48O6/c1-25(2)12-13-30(24(34)35)17(14-25)22-23(33)36-16-19-27(5)10-9-20(31)26(3,4)18(27)8-11-28(19,6)29(22,7)15-21(30)32/h17-22,31-32H,8-16H2,1-7H3,(H,34,35)/t17-,18-,19+,20-,21+,22-,27-,28+,29+,30+/m0/s1.
What are the key properties of (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylic acid?
(1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylic acid has a molecular weight of 504.71 g/mol, XLogP of 5.05, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylic acid is sourced from PubChem (CID 122189910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).