(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

C30H48O4 — CID 163001080

IUPAC(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
SMILESCC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@]2(C)[C@@H]4CC[C@@]3(C)C1(C)C
InChIInChI=1S/C30H48O4/c1-19(8-9-24(32)33)21-10-13-27(6)22-11-14-28(7)25(3,4)23(34-20(2)31)12-15-30(28)18-29(22,30)17-16-26(21,27)5/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21-,22+,23+,26-,27+,28+,29+,30-/m1/s1
InChIKeyGSSMZRYLNYHJAW-GSLUSTIISA-N
MW472.71 g/mol
LogP7.25
Rot. Bonds5

About (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

(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 (PubChem CID 163001080) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163001080
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name(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
SMILESCC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@]2(C)[C@@H]4CC[C@@]3(C)C1(C)C
InChIInChI=1S/C30H48O4/c1-19(8-9-24(32)33)21-10-13-27(6)22-11-14-28(7)25(3,4)23(34-20(2)31)12-15-30(28)18-29(22,30)17-16-26(21,27)5/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21-,22+,23+,26-,27+,28+,29+,30-/m1/s1
InChIKeyGSSMZRYLNYHJAW-GSLUSTIISA-N
XLogP7.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 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,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
(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
[(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
[(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
[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
[12,16-dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 163054929
[7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162859588

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@]2(C)[C@@H]4CC[C@@]3(C)C1(C)C.
What is the InChIKey of (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?
The InChIKey is GSSMZRYLNYHJAW-GSLUSTIISA-N. The full InChI is InChI=1S/C30H48O4/c1-19(8-9-24(32)33)21-10-13-27(6)22-11-14-28(7)25(3,4)23(34-20(2)31)12-15-30(28)18-29(22,30)17-16-26(21,27)5/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21-,22+,23+,26-,27+,28+,29+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.71 g/mol, XLogP of 7.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163001080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).