(6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one

C31H52O — CID 70958500

IUPAC(6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one
SMILESCC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CCC45C[C@@]35CC[C@]12C
InChIInChI=1S/C31H52O/c1-20(2)24(32)10-9-21(3)23-14-15-29(8)26-12-11-25-27(5,6)22(4)13-16-30(25)19-31(26,30)18-17-28(23,29)7/h20-23,25-26H,9-19H2,1-8H3/t21-,22+,23-,25+,26+,28-,29+,30?,31+/m1/s1
InChIKeyCZLWWZNWAIPZCX-XJUUOBCTSA-N
MW440.76 g/mol
LogP8.70
Rot. Bonds5

About (6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one

(6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one (PubChem CID 70958500) has the molecular formula C31H52O and a molecular weight of 440.76 g/mol. Its IUPAC name is (6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one.

Molecular Properties

Compound Name(6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one
PubChem CID70958500
Molecular FormulaC31H52O
Molecular Weight440.76 g/mol
Exact Mass440.40
IUPAC Name(6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one
SMILESCC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CCC45C[C@@]35CC[C@]12C
InChIInChI=1S/C31H52O/c1-20(2)24(32)10-9-21(3)23-14-15-29(8)26-12-11-25-27(5,6)22(4)13-16-30(25)19-31(26,30)18-17-28(23,29)7/h20-23,25-26H,9-19H2,1-8H3/t21-,22+,23-,25+,26+,28-,29+,30?,31+/m1/s1
InChIKeyCZLWWZNWAIPZCX-XJUUOBCTSA-N
XLogP8.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.76
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-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

[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
2,2-dimethyl-3-[(3R)-3-[(3R,6S,8S,11S,12S,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl]oxirane
CID 89137214
(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2S)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 12760137
(1S,3S,6S,12S,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 59297121
(6R)-6-[(1S,3R,6S,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-1-en-3-one
CID 177489260
(6R)-6-[(1S,3R,6S,8R,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-1-en-3-one
CID 162922321
(6R)-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-1-en-3-one
CID 162922323
[(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
(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
(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
(1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R)-but-3-en-2-yl]-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
CID 159332098

Frequently Asked Questions

What is the IUPAC name of (6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one?
The IUPAC name of (6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one (CID 70958500) is (6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one.
What is the SMILES notation for (6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one?
The canonical SMILES for (6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one is CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CCC45C[C@@]35CC[C@]12C.
What is the InChIKey of (6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one?
The InChIKey is CZLWWZNWAIPZCX-XJUUOBCTSA-N. The full InChI is InChI=1S/C31H52O/c1-20(2)24(32)10-9-21(3)23-14-15-29(8)26-12-11-25-27(5,6)22(4)13-16-30(25)19-31(26,30)18-17-28(23,29)7/h20-23,25-26H,9-19H2,1-8H3/t21-,22+,23-,25+,26+,28-,29+,30?,31+/m1/s1.
What are the key properties of (6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one?
(6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one has a molecular weight of 440.76 g/mol, XLogP of 8.70, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one is sourced from PubChem (CID 70958500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).