(6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one

C30H50O4 — CID 46849018

IUPAC(6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-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]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35C[C@H](O)[C@]12C
InChIInChI=1S/C30H50O4/c1-17(2)19(31)9-8-18(3)25-20(32)14-27(6)22-11-10-21-26(4,5)23(33)12-13-29(21)16-30(22,29)15-24(34)28(25,27)7/h17-18,20-25,32-34H,8-16H2,1-7H3/t18-,20+,21+,22+,23+,24+,25+,27+,28-,29-,30+/m1/s1
InChIKeyDOWYNWQUMLPHSD-PCGSKIRXSA-N
MW474.73 g/mol
LogP5.37
Rot. Bonds5

About (6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one

(6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one (PubChem CID 46849018) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one.

Molecular Properties

Compound Name(6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one
PubChem CID46849018
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name(6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-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]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35C[C@H](O)[C@]12C
InChIInChI=1S/C30H50O4/c1-17(2)19(31)9-8-18(3)25-20(32)14-27(6)22-11-10-21-26(4,5)23(33)12-13-29(21)16-30(22,29)15-24(34)28(25,27)7/h17-18,20-25,32-34H,8-16H2,1-7H3/t18-,20+,21+,22+,23+,24+,25+,27+,28-,29-,30+/m1/s1
InChIKeyDOWYNWQUMLPHSD-PCGSKIRXSA-N
XLogP5.37
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one?
The IUPAC name of (6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one (CID 46849018) is (6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-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-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one?
The canonical SMILES for (6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-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]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35C[C@H](O)[C@]12C.
What is the InChIKey of (6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one?
The InChIKey is DOWYNWQUMLPHSD-PCGSKIRXSA-N. The full InChI is InChI=1S/C30H50O4/c1-17(2)19(31)9-8-18(3)25-20(32)14-27(6)22-11-10-21-26(4,5)23(33)12-13-29(21)16-30(22,29)15-24(34)28(25,27)7/h17-18,20-25,32-34H,8-16H2,1-7H3/t18-,20+,21+,22+,23+,24+,25+,27+,28-,29-,30+/m1/s1.
What are the key properties of (6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one?
(6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one has a molecular weight of 474.73 g/mol, XLogP of 5.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one is sourced from PubChem (CID 46849018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).