[(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-(2,3,4,5,6-pentafluorophenyl)carbamate

C33H38F5NO4 — CID 10167758

IUPAC[(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-(2,3,4,5,6-pentafluorophenyl)carbamate
SMILESC=C1/C(=C\C=C2/CCCC3(C)C(C/C=C/C(OC(=O)Nc4c(F)c(F)c(F)c(F)c4F)C4CC4)CCC23)CC(O)CC1O
InChIInChI=1S/C33H38F5NO4/c1-17-20(15-22(40)16-24(17)41)11-8-18-5-4-14-33(2)21(12-13-23(18)33)6-3-7-25(19-9-10-19)43-32(42)39-31-29(37)27(35)26(34)28(36)30(31)38/h3,7-8,11,19,21-25,40-41H,1,4-6,9-10,12-16H2,2H3,(H,39,42)/b7-3+,18-8+,20-11-
InChIKeyALSGUBKJSGYVQB-FQKJDWCISA-N
MW607.66 g/mol
LogP7.80
Rot. Bonds7

About [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-(2,3,4,5,6-pentafluorophenyl)carbamate

[(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-(2,3,4,5,6-pentafluorophenyl)carbamate (PubChem CID 10167758) has the molecular formula C33H38F5NO4 and a molecular weight of 607.66 g/mol. Its IUPAC name is [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-(2,3,4,5,6-pentafluorophenyl)carbamate.

Molecular Properties

Compound Name[(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-(2,3,4,5,6-pentafluorophenyl)carbamate
PubChem CID10167758
Molecular FormulaC33H38F5NO4
Molecular Weight607.66 g/mol
Exact Mass607.27
IUPAC Name[(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-(2,3,4,5,6-pentafluorophenyl)carbamate
SMILESC=C1/C(=C\C=C2/CCCC3(C)C(C/C=C/C(OC(=O)Nc4c(F)c(F)c(F)c(F)c4F)C4CC4)CCC23)CC(O)CC1O
InChIInChI=1S/C33H38F5NO4/c1-17-20(15-22(40)16-24(17)41)11-8-18-5-4-14-33(2)21(12-13-23(18)33)6-3-7-25(19-9-10-19)43-32(42)39-31-29(37)27(35)26(34)28(36)30(31)38/h3,7-8,11,19,21-25,40-41H,1,4-6,9-10,12-16H2,2H3,(H,39,42)/b7-3+,18-8+,20-11-
InChIKeyALSGUBKJSGYVQB-FQKJDWCISA-N
XLogP7.80
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.66
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-(2,3,4,5,6-pentafluorophenyl)carbamate with MolForge

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Related Compounds

[(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate
CID 10194959
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 135235382
2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde
CID 89191868
[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-enyl] acetate
CID 91176691
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2E,4E)-6-ethyl-6-hydroxyocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 24744036
[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-enyl] propanoate
CID 91238867
[(E)-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-methylcarbamate
CID 10167477
4-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylbutane-1,3-dione
CID 123937715
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-(1,1-dihydroxyethyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 56626217
4-[(7aR)-4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one
CID 138114691
(4R)-4-[(1R,3aS,7aR)-4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one
CID 171318074
(5E)-5-[(2Z)-2-[(1S,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59966631

Frequently Asked Questions

What is the IUPAC name of [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-(2,3,4,5,6-pentafluorophenyl)carbamate?
The IUPAC name of [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-(2,3,4,5,6-pentafluorophenyl)carbamate (CID 10167758) is [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-(2,3,4,5,6-pentafluorophenyl)carbamate.
What is the SMILES notation for [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-(2,3,4,5,6-pentafluorophenyl)carbamate?
The canonical SMILES for [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-(2,3,4,5,6-pentafluorophenyl)carbamate is C=C1/C(=C\C=C2/CCCC3(C)C(C/C=C/C(OC(=O)Nc4c(F)c(F)c(F)c(F)c4F)C4CC4)CCC23)CC(O)CC1O.
What is the InChIKey of [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-(2,3,4,5,6-pentafluorophenyl)carbamate?
The InChIKey is ALSGUBKJSGYVQB-FQKJDWCISA-N. The full InChI is InChI=1S/C33H38F5NO4/c1-17-20(15-22(40)16-24(17)41)11-8-18-5-4-14-33(2)21(12-13-23(18)33)6-3-7-25(19-9-10-19)43-32(42)39-31-29(37)27(35)26(34)28(36)30(31)38/h3,7-8,11,19,21-25,40-41H,1,4-6,9-10,12-16H2,2H3,(H,39,42)/b7-3+,18-8+,20-11-.
What are the key properties of [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-(2,3,4,5,6-pentafluorophenyl)carbamate?
[(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-(2,3,4,5,6-pentafluorophenyl)carbamate has a molecular weight of 607.66 g/mol, XLogP of 7.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-(2,3,4,5,6-pentafluorophenyl)carbamate is sourced from PubChem (CID 10167758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).