(4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid

C29H46O4 — CID 59223563

IUPAC(4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
SMILESCC(=O)O[C@H]1CCC23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIInChI=1S/C29H46O4/c1-18(7-10-24(31)32)20-11-13-27(6)22-9-8-21-25(3,4)23(33-19(2)30)12-14-28(21)17-29(22,28)16-15-26(20,27)5/h18,20-23H,7-17H2,1-6H3,(H,31,32)/t18-,20-,21+,22+,23+,26-,27+,28?,29+/m1/s1
InChIKeyUSFQCQXHPPBGDN-RAMCBPHDSA-N
MW458.68 g/mol
LogP6.86
Rot. Bonds5

About (4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid

(4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid (PubChem CID 59223563) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is (4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
PubChem CID59223563
Molecular FormulaC29H46O4
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Name(4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
SMILESCC(=O)O[C@H]1CCC23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIInChI=1S/C29H46O4/c1-18(7-10-24(31)32)20-11-13-27(6)22-9-8-21-25(3,4)23(33-19(2)30)12-14-28(21)17-29(22,28)16-15-26(20,27)5/h18,20-23H,7-17H2,1-6H3,(H,31,32)/t18-,20-,21+,22+,23+,26-,27+,28?,29+/m1/s1
InChIKeyUSFQCQXHPPBGDN-RAMCBPHDSA-N
XLogP6.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(4R)-4-[(3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223482
(4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 25126356
[(1S,3R,12S,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 146156798
[(1S,3R,8R,12S,15R)-7,7,12,16-tetramethyl-15-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 71056812
[(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14060399
[(1R,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 22211597
[15-(5-ethyl-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14312800
[(1S,3R,6S,8S,11R,12S,15R,16R)-15-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 163061141
[(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162975346
(4R)-4-[(1S,3S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,8,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 163001080
[7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14807607
[7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162932878

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid?
The IUPAC name of (4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid (CID 59223563) is (4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid?
The canonical SMILES for (4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid is CC(=O)O[C@H]1CCC23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C.
What is the InChIKey of (4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid?
The InChIKey is USFQCQXHPPBGDN-RAMCBPHDSA-N. The full InChI is InChI=1S/C29H46O4/c1-18(7-10-24(31)32)20-11-13-27(6)22-9-8-21-25(3,4)23(33-19(2)30)12-14-28(21)17-29(22,28)16-15-26(20,27)5/h18,20-23H,7-17H2,1-6H3,(H,31,32)/t18-,20-,21+,22+,23+,26-,27+,28?,29+/m1/s1.
What are the key properties of (4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid?
(4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid has a molecular weight of 458.68 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid is sourced from PubChem (CID 59223563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).