(4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-3-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid

C36H49NO3 — CID 155812672

IUPAC(4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-3-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=C/c6cccnc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C36H49NO3/c1-31(2)14-16-36(30(39)40)17-15-34(6)25(26(36)21-31)10-11-28-33(5)20-24(19-23-9-8-18-37-22-23)29(38)32(3,4)27(33)12-13-35(28,34)7/h8-10,18-19,22,26-28H,11-17,20-21H2,1-7H3,(H,39,40)/b24-19-/t26-,27-,28+,33-,34+,35+,36-/m0/s1
InChIKeyKFANPGYOFHVUAL-LZUIZMFFSA-N
MW543.79 g/mol
LogP8.53
Rot. Bonds2

About (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-3-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid

(4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-3-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid (PubChem CID 155812672) has the molecular formula C36H49NO3 and a molecular weight of 543.79 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-3-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-3-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid
PubChem CID155812672
Molecular FormulaC36H49NO3
Molecular Weight543.79 g/mol
Exact Mass543.37
IUPAC Name(4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-3-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=C/c6cccnc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C36H49NO3/c1-31(2)14-16-36(30(39)40)17-15-34(6)25(26(36)21-31)10-11-28-33(5)20-24(19-23-9-8-18-37-22-23)29(38)32(3,4)27(33)12-13-35(28,34)7/h8-10,18-19,22,26-28H,11-17,20-21H2,1-7H3,(H,39,40)/b24-19-/t26-,27-,28+,33-,34+,35+,36-/m0/s1
InChIKeyKFANPGYOFHVUAL-LZUIZMFFSA-N
XLogP8.53
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.79
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-3-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-3-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid?
The IUPAC name of (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-3-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid (CID 155812672) is (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-3-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid.
What is the SMILES notation for (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-3-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid?
The canonical SMILES for (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-3-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=C/c6cccnc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-3-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid?
The InChIKey is KFANPGYOFHVUAL-LZUIZMFFSA-N. The full InChI is InChI=1S/C36H49NO3/c1-31(2)14-16-36(30(39)40)17-15-34(6)25(26(36)21-31)10-11-28-33(5)20-24(19-23-9-8-18-37-22-23)29(38)32(3,4)27(33)12-13-35(28,34)7/h8-10,18-19,22,26-28H,11-17,20-21H2,1-7H3,(H,39,40)/b24-19-/t26-,27-,28+,33-,34+,35+,36-/m0/s1.
What are the key properties of (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-3-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid?
(4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-3-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid has a molecular weight of 543.79 g/mol, XLogP of 8.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-3-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 155812672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).