(1S,2S,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

C31H50O5 — CID 166868713

IUPAC(1S,2S,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
SMILESC[C@@H]1[C@]23CCC(=O)C(C)(C)C2[C@@H](O)CC2[C@]4(C)C[C@H](O)[C@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@]4(C)CC[C@@]213
InChIInChI=1S/C31H50O5/c1-17-30-14-13-27(6)24(29(8)11-10-22(36-29)26(4,5)35)19(33)16-28(27,7)20(30)15-18(32)23-25(2,3)21(34)9-12-31(17,23)30/h17-20,22-24,32-33,35H,9-16H2,1-8H3/t17-,18-,19-,20?,22-,23?,24-,27+,28-,29+,30-,31+/m0/s1
InChIKeyWJQKXIYREHHZKX-SKQZUJSCSA-N
MW502.74 g/mol
LogP4.89
Rot. Bonds2

About (1S,2S,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

(1S,2S,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one (PubChem CID 166868713) has the molecular formula C31H50O5 and a molecular weight of 502.74 g/mol. Its IUPAC name is (1S,2S,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one.

Molecular Properties

Compound Name(1S,2S,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
PubChem CID166868713
Molecular FormulaC31H50O5
Molecular Weight502.74 g/mol
Exact Mass502.37
IUPAC Name(1S,2S,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
SMILESC[C@@H]1[C@]23CCC(=O)C(C)(C)C2[C@@H](O)CC2[C@]4(C)C[C@H](O)[C@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@]4(C)CC[C@@]213
InChIInChI=1S/C31H50O5/c1-17-30-14-13-27(6)24(29(8)11-10-22(36-29)26(4,5)35)19(33)16-28(27,7)20(30)15-18(32)23-25(2,3)21(34)9-12-31(17,23)30/h17-20,22-24,32-33,35H,9-16H2,1-8H3/t17-,18-,19-,20?,22-,23?,24-,27+,28-,29+,30-,31+/m0/s1
InChIKeyWJQKXIYREHHZKX-SKQZUJSCSA-N
XLogP4.89
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.74
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2S,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?
The IUPAC name of (1S,2S,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one (CID 166868713) is (1S,2S,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one.
What is the SMILES notation for (1S,2S,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?
The canonical SMILES for (1S,2S,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one is C[C@@H]1[C@]23CCC(=O)C(C)(C)C2[C@@H](O)CC2[C@]4(C)C[C@H](O)[C@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@]4(C)CC[C@@]213.
What is the InChIKey of (1S,2S,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?
The InChIKey is WJQKXIYREHHZKX-SKQZUJSCSA-N. The full InChI is InChI=1S/C31H50O5/c1-17-30-14-13-27(6)24(29(8)11-10-22(36-29)26(4,5)35)19(33)16-28(27,7)20(30)15-18(32)23-25(2,3)21(34)9-12-31(17,23)30/h17-20,22-24,32-33,35H,9-16H2,1-8H3/t17-,18-,19-,20?,22-,23?,24-,27+,28-,29+,30-,31+/m0/s1.
What are the key properties of (1S,2S,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?
(1S,2S,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one has a molecular weight of 502.74 g/mol, XLogP of 4.89, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one is sourced from PubChem (CID 166868713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).