6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol

C29H38N4O2 — CID 123240568

IUPAC6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol
SMILESC=c1c(O)c(O)cc2c1=CC=C1C2(C)CCC2(C)C3CC(C)(c4nn[nH]n4)CCC3(C)CCC12C
InChIInChI=1S/C29H38N4O2/c1-17-18-7-8-21-27(4,19(18)15-20(34)23(17)35)12-14-29(6)22-16-26(3,24-30-32-33-31-24)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,34-35H,1,9-14,16H2,2-6H3,(H,30,31,32,33)
InChIKeyMCALKZPLNFAXTN-UHFFFAOYSA-N
MW474.65 g/mol
LogP4.36
Rot. Bonds1

About 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol

6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol (PubChem CID 123240568) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol.

Molecular Properties

Compound Name6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol
PubChem CID123240568
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC Name6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol
SMILESC=c1c(O)c(O)cc2c1=CC=C1C2(C)CCC2(C)C3CC(C)(c4nn[nH]n4)CCC3(C)CCC12C
InChIInChI=1S/C29H38N4O2/c1-17-18-7-8-21-27(4,19(18)15-20(34)23(17)35)12-14-29(6)22-16-26(3,24-30-32-33-31-24)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,34-35H,1,9-14,16H2,2-6H3,(H,30,31,32,33)
InChIKeyMCALKZPLNFAXTN-UHFFFAOYSA-N
XLogP4.36
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol?
The IUPAC name of 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol (CID 123240568) is 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol.
What is the SMILES notation for 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol?
The canonical SMILES for 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol is C=c1c(O)c(O)cc2c1=CC=C1C2(C)CCC2(C)C3CC(C)(c4nn[nH]n4)CCC3(C)CCC12C.
What is the InChIKey of 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol?
The InChIKey is MCALKZPLNFAXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-17-18-7-8-21-27(4,19(18)15-20(34)23(17)35)12-14-29(6)22-16-26(3,24-30-32-33-31-24)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,34-35H,1,9-14,16H2,2-6H3,(H,30,31,32,33).
What are the key properties of 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol?
6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol has a molecular weight of 474.65 g/mol, XLogP of 4.36, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol is sourced from PubChem (CID 123240568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).