[(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] pyridine-4-carboxylate

C36H53NO4 — CID 71524807

IUPAC[(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] pyridine-4-carboxylate
SMILESCC1=CC[C@H]2[C@@H]1CC=C(C)[C@@H](CC[C@H]1[C@]3(C)CC[C@H](OC(=O)c4ccncc4)C(C)(C)O[C@H]3CC[C@@]1(C)O)C2(C)C
InChIInChI=1S/C36H53NO4/c1-23-10-12-28-26(23)11-9-24(2)27(33(28,3)4)13-14-29-35(7)19-15-30(40-32(38)25-17-21-37-22-18-25)34(5,6)41-31(35)16-20-36(29,8)39/h9-10,17-18,21-22,26-31,39H,11-16,19-20H2,1-8H3/t26-,27-,28+,29+,30+,31+,35+,36-/m1/s1
InChIKeyCRQWSWORLIXPTQ-UIKSEKAISA-N
MW563.82 g/mol
LogP8.09
Rot. Bonds5

About [(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] pyridine-4-carboxylate

[(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] pyridine-4-carboxylate (PubChem CID 71524807) has the molecular formula C36H53NO4 and a molecular weight of 563.82 g/mol. Its IUPAC name is [(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] pyridine-4-carboxylate
PubChem CID71524807
Molecular FormulaC36H53NO4
Molecular Weight563.82 g/mol
Exact Mass563.40
IUPAC Name[(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] pyridine-4-carboxylate
SMILESCC1=CC[C@H]2[C@@H]1CC=C(C)[C@@H](CC[C@H]1[C@]3(C)CC[C@H](OC(=O)c4ccncc4)C(C)(C)O[C@H]3CC[C@@]1(C)O)C2(C)C
InChIInChI=1S/C36H53NO4/c1-23-10-12-28-26(23)11-9-24(2)27(33(28,3)4)13-14-29-35(7)19-15-30(40-32(38)25-17-21-37-22-18-25)34(5,6)41-31(35)16-20-36(29,8)39/h9-10,17-18,21-22,26-31,39H,11-16,19-20H2,1-8H3/t26-,27-,28+,29+,30+,31+,35+,36-/m1/s1
InChIKeyCRQWSWORLIXPTQ-UIKSEKAISA-N
XLogP8.09
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.82
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Peritassin A
CID 57392506
Triptersinin E
CID 71524358
Scutebarbatine A
CID 45110781
Wilfordinine A
CID 10700329
Triptersinin C
CID 71524356
Triptersinin D
CID 71524357
Euonymine
CID 44593671
Scutehenanine A
CID 44556879
6-O-Acetylscutehenanine A
CID 44556880
[(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-1-(3-methyl-2-oxobutanoyl)oxy-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate
CID 44557017
[(1S,3R,13S,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
CID 70698126
Scutebarbatine C
CID 11527067

Frequently Asked Questions

What is the IUPAC name of [(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] pyridine-4-carboxylate?
The IUPAC name of [(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] pyridine-4-carboxylate (CID 71524807) is [(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] pyridine-4-carboxylate.
What is the SMILES notation for [(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] pyridine-4-carboxylate?
The canonical SMILES for [(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] pyridine-4-carboxylate is CC1=CC[C@H]2[C@@H]1CC=C(C)[C@@H](CC[C@H]1[C@]3(C)CC[C@H](OC(=O)c4ccncc4)C(C)(C)O[C@H]3CC[C@@]1(C)O)C2(C)C.
What is the InChIKey of [(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] pyridine-4-carboxylate?
The InChIKey is CRQWSWORLIXPTQ-UIKSEKAISA-N. The full InChI is InChI=1S/C36H53NO4/c1-23-10-12-28-26(23)11-9-24(2)27(33(28,3)4)13-14-29-35(7)19-15-30(40-32(38)25-17-21-37-22-18-25)34(5,6)41-31(35)16-20-36(29,8)39/h9-10,17-18,21-22,26-31,39H,11-16,19-20H2,1-8H3/t26-,27-,28+,29+,30+,31+,35+,36-/m1/s1.
What are the key properties of [(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] pyridine-4-carboxylate?
[(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] pyridine-4-carboxylate has a molecular weight of 563.82 g/mol, XLogP of 8.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] pyridine-4-carboxylate is sourced from PubChem (CID 71524807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).