2-methyl-6-[(12S)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hexane-2,3-diol

C28H48O2 — CID 145498721

IUPAC2-methyl-6-[(12S)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hexane-2,3-diol
SMILESCC1CCCC23CC24CCC2(C)C(CCCC(O)C(C)(C)O)CC[C@@]2(C)C4CCC13
InChIInChI=1S/C28H48O2/c1-19-8-7-14-27-18-28(27)17-16-25(4)20(9-6-10-23(29)24(2,3)30)13-15-26(25,5)22(28)12-11-21(19)27/h19-23,29-30H,6-18H2,1-5H3/t19?,20?,21?,22?,23?,25?,26-,27?,28?/m0/s1
InChIKeyLXQFKRWVJFYIIK-UDNQXCLYSA-N
MW416.69 g/mol
LogP6.73
Rot. Bonds5

About 2-methyl-6-[(12S)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hexane-2,3-diol

2-methyl-6-[(12S)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hexane-2,3-diol (PubChem CID 145498721) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is 2-methyl-6-[(12S)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hexane-2,3-diol.

Molecular Properties

Compound Name2-methyl-6-[(12S)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hexane-2,3-diol
PubChem CID145498721
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name2-methyl-6-[(12S)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hexane-2,3-diol
SMILESCC1CCCC23CC24CCC2(C)C(CCCC(O)C(C)(C)O)CC[C@@]2(C)C4CCC13
InChIInChI=1S/C28H48O2/c1-19-8-7-14-27-18-28(27)17-16-25(4)20(9-6-10-23(29)24(2,3)30)13-15-26(25,5)22(28)12-11-21(19)27/h19-23,29-30H,6-18H2,1-5H3/t19?,20?,21?,22?,23?,25?,26-,27?,28?/m0/s1
InChIKeyLXQFKRWVJFYIIK-UDNQXCLYSA-N
XLogP6.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(12S)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hexane-2,3-diol?
The IUPAC name of 2-methyl-6-[(12S)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hexane-2,3-diol (CID 145498721) is 2-methyl-6-[(12S)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hexane-2,3-diol.
What is the SMILES notation for 2-methyl-6-[(12S)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hexane-2,3-diol?
The canonical SMILES for 2-methyl-6-[(12S)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hexane-2,3-diol is CC1CCCC23CC24CCC2(C)C(CCCC(O)C(C)(C)O)CC[C@@]2(C)C4CCC13.
What is the InChIKey of 2-methyl-6-[(12S)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hexane-2,3-diol?
The InChIKey is LXQFKRWVJFYIIK-UDNQXCLYSA-N. The full InChI is InChI=1S/C28H48O2/c1-19-8-7-14-27-18-28(27)17-16-25(4)20(9-6-10-23(29)24(2,3)30)13-15-26(25,5)22(28)12-11-21(19)27/h19-23,29-30H,6-18H2,1-5H3/t19?,20?,21?,22?,23?,25?,26-,27?,28?/m0/s1.
What are the key properties of 2-methyl-6-[(12S)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hexane-2,3-diol?
2-methyl-6-[(12S)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hexane-2,3-diol has a molecular weight of 416.69 g/mol, XLogP of 6.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(12S)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hexane-2,3-diol is sourced from PubChem (CID 145498721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).