(1R,2R,3S,7R,8R,10S,12R,13R,16R)-2,7,8,10,12-pentahydroxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecan-5-one

C20H32O6 — CID 10595214

IUPAC(1R,2R,3S,7R,8R,10S,12R,13R,16R)-2,7,8,10,12-pentahydroxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecan-5-one
SMILESCC1(C)C(=O)C[C@H]2[C@](C)(O)[C@@H]3CC[C@@H]4[C@H]3[C@](O)(C[C@@H](O)[C@@]21O)C[C@@]4(C)O
InChIInChI=1S/C20H32O6/c1-16(2)13(21)7-12-18(4,24)11-6-5-10-15(11)19(25,9-17(10,3)23)8-14(22)20(12,16)26/h10-12,14-15,22-26H,5-9H2,1-4H3/t10-,11-,12+,14-,15-,17-,18-,19+,20+/m1/s1
InChIKeyYXUJMWMLIBHOHJ-YDCYHJRDSA-N
MW368.47 g/mol
LogP0.38
Rot. Bonds

About (1R,2R,3S,7R,8R,10S,12R,13R,16R)-2,7,8,10,12-pentahydroxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecan-5-one

(1R,2R,3S,7R,8R,10S,12R,13R,16R)-2,7,8,10,12-pentahydroxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecan-5-one (PubChem CID 10595214) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is (1R,2R,3S,7R,8R,10S,12R,13R,16R)-2,7,8,10,12-pentahydroxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecan-5-one.

Molecular Properties

Compound Name(1R,2R,3S,7R,8R,10S,12R,13R,16R)-2,7,8,10,12-pentahydroxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecan-5-one
PubChem CID10595214
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name(1R,2R,3S,7R,8R,10S,12R,13R,16R)-2,7,8,10,12-pentahydroxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecan-5-one
SMILESCC1(C)C(=O)C[C@H]2[C@](C)(O)[C@@H]3CC[C@@H]4[C@H]3[C@](O)(C[C@@H](O)[C@@]21O)C[C@@]4(C)O
InChIInChI=1S/C20H32O6/c1-16(2)13(21)7-12-18(4,24)11-6-5-10-15(11)19(25,9-17(10,3)23)8-14(22)20(12,16)26/h10-12,14-15,22-26H,5-9H2,1-4H3/t10-,11-,12+,14-,15-,17-,18-,19+,20+/m1/s1
InChIKeyYXUJMWMLIBHOHJ-YDCYHJRDSA-N
XLogP0.38
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3S,7R,8R,10S,12R,13R,16R)-2,7,8,10,12-pentahydroxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecan-5-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 (1R,2R,3S,7R,8R,10S,12R,13R,16R)-2,7,8,10,12-pentahydroxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecan-5-one?
The IUPAC name of (1R,2R,3S,7R,8R,10S,12R,13R,16R)-2,7,8,10,12-pentahydroxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecan-5-one (CID 10595214) is (1R,2R,3S,7R,8R,10S,12R,13R,16R)-2,7,8,10,12-pentahydroxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecan-5-one.
What is the SMILES notation for (1R,2R,3S,7R,8R,10S,12R,13R,16R)-2,7,8,10,12-pentahydroxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecan-5-one?
The canonical SMILES for (1R,2R,3S,7R,8R,10S,12R,13R,16R)-2,7,8,10,12-pentahydroxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecan-5-one is CC1(C)C(=O)C[C@H]2[C@](C)(O)[C@@H]3CC[C@@H]4[C@H]3[C@](O)(C[C@@H](O)[C@@]21O)C[C@@]4(C)O.
What is the InChIKey of (1R,2R,3S,7R,8R,10S,12R,13R,16R)-2,7,8,10,12-pentahydroxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecan-5-one?
The InChIKey is YXUJMWMLIBHOHJ-YDCYHJRDSA-N. The full InChI is InChI=1S/C20H32O6/c1-16(2)13(21)7-12-18(4,24)11-6-5-10-15(11)19(25,9-17(10,3)23)8-14(22)20(12,16)26/h10-12,14-15,22-26H,5-9H2,1-4H3/t10-,11-,12+,14-,15-,17-,18-,19+,20+/m1/s1.
What are the key properties of (1R,2R,3S,7R,8R,10S,12R,13R,16R)-2,7,8,10,12-pentahydroxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecan-5-one?
(1R,2R,3S,7R,8R,10S,12R,13R,16R)-2,7,8,10,12-pentahydroxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecan-5-one has a molecular weight of 368.47 g/mol, XLogP of 0.38, 0 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,7R,8R,10S,12R,13R,16R)-2,7,8,10,12-pentahydroxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecan-5-one is sourced from PubChem (CID 10595214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).