[(3aR,6aS,8R,10R,10aR)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate

C35H49F2NO6 — CID 167272607

IUPAC[(3aR,6aS,8R,10R,10aR)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate
SMILESCC1=CC2[C@@]3(O)[C@H](C)C[C@@](C)(OC(=O)C(N)CCCCCCc4ccc(C(F)F)cc4)C(C)(C)[C@@H]3C=C(CO)C[C@]2(O)C1=O
InChIInChI=1S/C35H49F2NO6/c1-21-16-28-34(42,29(21)40)19-24(20-39)17-27-32(3,4)33(5,18-22(2)35(27,28)43)44-31(41)26(38)11-9-7-6-8-10-23-12-14-25(15-13-23)30(36)37/h12-17,22,26-28,30,39,42-43H,6-11,18-20,38H2,1-5H3/t22-,26?,27+,28?,33-,34-,35-/m1/s1
InChIKeyUESQOHDBWHDAOQ-DKSYGCIZSA-N
MW617.77 g/mol
LogP5.36
Rot. Bonds11

About [(3aR,6aS,8R,10R,10aR)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate

[(3aR,6aS,8R,10R,10aR)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate (PubChem CID 167272607) has the molecular formula C35H49F2NO6 and a molecular weight of 617.77 g/mol. Its IUPAC name is [(3aR,6aS,8R,10R,10aR)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate.

Molecular Properties

Compound Name[(3aR,6aS,8R,10R,10aR)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate
PubChem CID167272607
Molecular FormulaC35H49F2NO6
Molecular Weight617.77 g/mol
Exact Mass617.35
IUPAC Name[(3aR,6aS,8R,10R,10aR)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate
SMILESCC1=CC2[C@@]3(O)[C@H](C)C[C@@](C)(OC(=O)C(N)CCCCCCc4ccc(C(F)F)cc4)C(C)(C)[C@@H]3C=C(CO)C[C@]2(O)C1=O
InChIInChI=1S/C35H49F2NO6/c1-21-16-28-34(42,29(21)40)19-24(20-39)17-27-32(3,4)33(5,18-22(2)35(27,28)43)44-31(41)26(38)11-9-7-6-8-10-23-12-14-25(15-13-23)30(36)37/h12-17,22,26-28,30,39,42-43H,6-11,18-20,38H2,1-5H3/t22-,26?,27+,28?,33-,34-,35-/m1/s1
InChIKeyUESQOHDBWHDAOQ-DKSYGCIZSA-N
XLogP5.36
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,6aS,8R,10R,10aR)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS,8R,10R,10aR)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate?
The IUPAC name of [(3aR,6aS,8R,10R,10aR)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate (CID 167272607) is [(3aR,6aS,8R,10R,10aR)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate.
What is the SMILES notation for [(3aR,6aS,8R,10R,10aR)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate?
The canonical SMILES for [(3aR,6aS,8R,10R,10aR)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate is CC1=CC2[C@@]3(O)[C@H](C)C[C@@](C)(OC(=O)C(N)CCCCCCc4ccc(C(F)F)cc4)C(C)(C)[C@@H]3C=C(CO)C[C@]2(O)C1=O.
What is the InChIKey of [(3aR,6aS,8R,10R,10aR)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate?
The InChIKey is UESQOHDBWHDAOQ-DKSYGCIZSA-N. The full InChI is InChI=1S/C35H49F2NO6/c1-21-16-28-34(42,29(21)40)19-24(20-39)17-27-32(3,4)33(5,18-22(2)35(27,28)43)44-31(41)26(38)11-9-7-6-8-10-23-12-14-25(15-13-23)30(36)37/h12-17,22,26-28,30,39,42-43H,6-11,18-20,38H2,1-5H3/t22-,26?,27+,28?,33-,34-,35-/m1/s1.
What are the key properties of [(3aR,6aS,8R,10R,10aR)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate?
[(3aR,6aS,8R,10R,10aR)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate has a molecular weight of 617.77 g/mol, XLogP of 5.36, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS,8R,10R,10aR)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate is sourced from PubChem (CID 167272607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).