[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] pyridine-2-carboxylate

C36H53NO2 — CID 42599469

IUPAC[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] pyridine-2-carboxylate
SMILESC[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccn6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C36H53NO2/c1-23-14-17-33(5)20-21-35(7)25(30(33)24(23)2)12-13-28-34(6)18-16-29(39-31(38)26-11-9-10-22-37-26)32(3,4)27(34)15-19-36(28,35)8/h9-12,22-24,27-30H,13-21H2,1-8H3/t23-,24+,27+,28-,29+,30+,33-,34+,35-,36-/m1/s1
InChIKeyMTMNSKJZYGSKSK-GRTBEWGXSA-N
MW531.83 g/mol
LogP9.28
Rot. Bonds2

About [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] pyridine-2-carboxylate

[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] pyridine-2-carboxylate (PubChem CID 42599469) has the molecular formula C36H53NO2 and a molecular weight of 531.83 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] pyridine-2-carboxylate
PubChem CID42599469
Molecular FormulaC36H53NO2
Molecular Weight531.83 g/mol
Exact Mass531.41
IUPAC Name[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] pyridine-2-carboxylate
SMILESC[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccn6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C36H53NO2/c1-23-14-17-33(5)20-21-35(7)25(30(33)24(23)2)12-13-28-34(6)18-16-29(39-31(38)26-11-9-10-22-37-26)32(3,4)27(34)15-19-36(28,35)8/h9-12,22-24,27-30H,13-21H2,1-8H3/t23-,24+,27+,28-,29+,30+,33-,34+,35-,36-/m1/s1
InChIKeyMTMNSKJZYGSKSK-GRTBEWGXSA-N
XLogP9.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.83
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] pyridine-2-carboxylate?
The IUPAC name of [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] pyridine-2-carboxylate (CID 42599469) is [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] pyridine-2-carboxylate.
What is the SMILES notation for [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] pyridine-2-carboxylate?
The canonical SMILES for [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] pyridine-2-carboxylate is C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccn6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] pyridine-2-carboxylate?
The InChIKey is MTMNSKJZYGSKSK-GRTBEWGXSA-N. The full InChI is InChI=1S/C36H53NO2/c1-23-14-17-33(5)20-21-35(7)25(30(33)24(23)2)12-13-28-34(6)18-16-29(39-31(38)26-11-9-10-22-37-26)32(3,4)27(34)15-19-36(28,35)8/h9-12,22-24,27-30H,13-21H2,1-8H3/t23-,24+,27+,28-,29+,30+,33-,34+,35-,36-/m1/s1.
What are the key properties of [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] pyridine-2-carboxylate?
[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] pyridine-2-carboxylate has a molecular weight of 531.83 g/mol, XLogP of 9.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] pyridine-2-carboxylate is sourced from PubChem (CID 42599469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).