(4R)-4-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxolan-2-one

C25H38O3 — CID 163055360

IUPAC(4R)-4-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxolan-2-one
SMILESC[C@@H]1[C@@H](O)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@@H]5COC(=O)C5)CC[C@@]2(C)[C@@H]4CC[C@@H]13
InChIInChI=1S/C25H38O3/c1-15-17-4-5-20-23(3)8-6-18(16-12-21(27)28-13-16)22(23,2)10-11-25(20)14-24(17,25)9-7-19(15)26/h15-20,26H,4-14H2,1-3H3/t15-,16-,17-,18+,19-,20-,22+,23-,24+,25-/m0/s1
InChIKeyIKMZTNDBPDBMFA-DWNHMPQJSA-N
MW386.58 g/mol
LogP4.96
Rot. Bonds1

About (4R)-4-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxolan-2-one

(4R)-4-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxolan-2-one (PubChem CID 163055360) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (4R)-4-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxolan-2-one.

Molecular Properties

Compound Name(4R)-4-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxolan-2-one
PubChem CID163055360
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(4R)-4-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxolan-2-one
SMILESC[C@@H]1[C@@H](O)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@@H]5COC(=O)C5)CC[C@@]2(C)[C@@H]4CC[C@@H]13
InChIInChI=1S/C25H38O3/c1-15-17-4-5-20-23(3)8-6-18(16-12-21(27)28-13-16)22(23,2)10-11-25(20)14-24(17,25)9-7-19(15)26/h15-20,26H,4-14H2,1-3H3/t15-,16-,17-,18+,19-,20-,22+,23-,24+,25-/m0/s1
InChIKeyIKMZTNDBPDBMFA-DWNHMPQJSA-N
XLogP4.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-4-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxolan-2-one 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

(1S,3R,6S,11S,16R)-7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 5320201
(1S,3R,8R,11S,12S,15R,16R)-15-[(3R,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 122179258
15-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 14524553
15-(5,6-dimethylhept-5-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 131751460
(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3R,6R)-6-methyl-6-propan-2-yloxan-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 162867176
(1S,3R,12S,16R)-15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 146156521
(3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 171319640
15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162943561
15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 85135698
4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-one
CID 73163950
(4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 70626491
4-[1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 142012397

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxolan-2-one?
The IUPAC name of (4R)-4-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxolan-2-one (CID 163055360) is (4R)-4-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxolan-2-one.
What is the SMILES notation for (4R)-4-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxolan-2-one?
The canonical SMILES for (4R)-4-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxolan-2-one is C[C@@H]1[C@@H](O)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@@H]5COC(=O)C5)CC[C@@]2(C)[C@@H]4CC[C@@H]13.
What is the InChIKey of (4R)-4-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxolan-2-one?
The InChIKey is IKMZTNDBPDBMFA-DWNHMPQJSA-N. The full InChI is InChI=1S/C25H38O3/c1-15-17-4-5-20-23(3)8-6-18(16-12-21(27)28-13-16)22(23,2)10-11-25(20)14-24(17,25)9-7-19(15)26/h15-20,26H,4-14H2,1-3H3/t15-,16-,17-,18+,19-,20-,22+,23-,24+,25-/m0/s1.
What are the key properties of (4R)-4-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxolan-2-one?
(4R)-4-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxolan-2-one has a molecular weight of 386.58 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxolan-2-one is sourced from PubChem (CID 163055360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).