(1R,2S,4R,5R,10R,11R,15R,16R,22R)-4-hydroxy-1,2,8,8,16,21,21-heptamethyl-13,19-dioxo-12,20-dioxapentacyclo[13.9.0.02,11.05,10.016,22]tetracosane-5-carboxylic acid

C30H46O7 — CID 122189912

IUPAC(1R,2S,4R,5R,10R,11R,15R,16R,22R)-4-hydroxy-1,2,8,8,16,21,21-heptamethyl-13,19-dioxo-12,20-dioxapentacyclo[13.9.0.02,11.05,10.016,22]tetracosane-5-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)[C@H](OC(=O)C[C@@H]4[C@@]5(C)CCC(=O)OC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H46O7/c1-25(2)12-13-30(24(34)35)17(15-25)23-29(7,16-20(30)31)28(6)11-8-18-26(3,4)37-21(32)9-10-27(18,5)19(28)14-22(33)36-23/h17-20,23,31H,8-16H2,1-7H3,(H,34,35)/t17-,18-,19+,20+,23+,27-,28+,29+,30+/m0/s1
InChIKeyYRXHQPTVCWKAEZ-REMGLVTPSA-N
MW518.69 g/mol
LogP5.12
Rot. Bonds1

About (1R,2S,4R,5R,10R,11R,15R,16R,22R)-4-hydroxy-1,2,8,8,16,21,21-heptamethyl-13,19-dioxo-12,20-dioxapentacyclo[13.9.0.02,11.05,10.016,22]tetracosane-5-carboxylic acid

(1R,2S,4R,5R,10R,11R,15R,16R,22R)-4-hydroxy-1,2,8,8,16,21,21-heptamethyl-13,19-dioxo-12,20-dioxapentacyclo[13.9.0.02,11.05,10.016,22]tetracosane-5-carboxylic acid (PubChem CID 122189912) has the molecular formula C30H46O7 and a molecular weight of 518.69 g/mol. Its IUPAC name is (1R,2S,4R,5R,10R,11R,15R,16R,22R)-4-hydroxy-1,2,8,8,16,21,21-heptamethyl-13,19-dioxo-12,20-dioxapentacyclo[13.9.0.02,11.05,10.016,22]tetracosane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R,5R,10R,11R,15R,16R,22R)-4-hydroxy-1,2,8,8,16,21,21-heptamethyl-13,19-dioxo-12,20-dioxapentacyclo[13.9.0.02,11.05,10.016,22]tetracosane-5-carboxylic acid
PubChem CID122189912
Molecular FormulaC30H46O7
Molecular Weight518.69 g/mol
Exact Mass518.32
IUPAC Name(1R,2S,4R,5R,10R,11R,15R,16R,22R)-4-hydroxy-1,2,8,8,16,21,21-heptamethyl-13,19-dioxo-12,20-dioxapentacyclo[13.9.0.02,11.05,10.016,22]tetracosane-5-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)[C@H](OC(=O)C[C@@H]4[C@@]5(C)CCC(=O)OC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H46O7/c1-25(2)12-13-30(24(34)35)17(15-25)23-29(7,16-20(30)31)28(6)11-8-18-26(3,4)37-21(32)9-10-27(18,5)19(28)14-22(33)36-23/h17-20,23,31H,8-16H2,1-7H3,(H,34,35)/t17-,18-,19+,20+,23+,27-,28+,29+,30+/m0/s1
InChIKeyYRXHQPTVCWKAEZ-REMGLVTPSA-N
XLogP5.12
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,4R,5R,10R,11R,15R,16R,22R)-4-hydroxy-1,2,8,8,16,21,21-heptamethyl-13,19-dioxo-12,20-dioxapentacyclo[13.9.0.02,11.05,10.016,22]tetracosane-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R,10R,11R,15R,16R,22R)-4-hydroxy-1,2,8,8,16,21,21-heptamethyl-13,19-dioxo-12,20-dioxapentacyclo[13.9.0.02,11.05,10.016,22]tetracosane-5-carboxylic acid?
The IUPAC name of (1R,2S,4R,5R,10R,11R,15R,16R,22R)-4-hydroxy-1,2,8,8,16,21,21-heptamethyl-13,19-dioxo-12,20-dioxapentacyclo[13.9.0.02,11.05,10.016,22]tetracosane-5-carboxylic acid (CID 122189912) is (1R,2S,4R,5R,10R,11R,15R,16R,22R)-4-hydroxy-1,2,8,8,16,21,21-heptamethyl-13,19-dioxo-12,20-dioxapentacyclo[13.9.0.02,11.05,10.016,22]tetracosane-5-carboxylic acid.
What is the SMILES notation for (1R,2S,4R,5R,10R,11R,15R,16R,22R)-4-hydroxy-1,2,8,8,16,21,21-heptamethyl-13,19-dioxo-12,20-dioxapentacyclo[13.9.0.02,11.05,10.016,22]tetracosane-5-carboxylic acid?
The canonical SMILES for (1R,2S,4R,5R,10R,11R,15R,16R,22R)-4-hydroxy-1,2,8,8,16,21,21-heptamethyl-13,19-dioxo-12,20-dioxapentacyclo[13.9.0.02,11.05,10.016,22]tetracosane-5-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)[C@H](OC(=O)C[C@@H]4[C@@]5(C)CCC(=O)OC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,2S,4R,5R,10R,11R,15R,16R,22R)-4-hydroxy-1,2,8,8,16,21,21-heptamethyl-13,19-dioxo-12,20-dioxapentacyclo[13.9.0.02,11.05,10.016,22]tetracosane-5-carboxylic acid?
The InChIKey is YRXHQPTVCWKAEZ-REMGLVTPSA-N. The full InChI is InChI=1S/C30H46O7/c1-25(2)12-13-30(24(34)35)17(15-25)23-29(7,16-20(30)31)28(6)11-8-18-26(3,4)37-21(32)9-10-27(18,5)19(28)14-22(33)36-23/h17-20,23,31H,8-16H2,1-7H3,(H,34,35)/t17-,18-,19+,20+,23+,27-,28+,29+,30+/m0/s1.
What are the key properties of (1R,2S,4R,5R,10R,11R,15R,16R,22R)-4-hydroxy-1,2,8,8,16,21,21-heptamethyl-13,19-dioxo-12,20-dioxapentacyclo[13.9.0.02,11.05,10.016,22]tetracosane-5-carboxylic acid?
(1R,2S,4R,5R,10R,11R,15R,16R,22R)-4-hydroxy-1,2,8,8,16,21,21-heptamethyl-13,19-dioxo-12,20-dioxapentacyclo[13.9.0.02,11.05,10.016,22]tetracosane-5-carboxylic acid has a molecular weight of 518.69 g/mol, XLogP of 5.12, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R,10R,11R,15R,16R,22R)-4-hydroxy-1,2,8,8,16,21,21-heptamethyl-13,19-dioxo-12,20-dioxapentacyclo[13.9.0.02,11.05,10.016,22]tetracosane-5-carboxylic acid is sourced from PubChem (CID 122189912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).