(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one

C46H60BrN3O3 — CID 127034287

IUPAC(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)C/C(=C\c3ccc(OCc4cn(-c5cccc(Br)c5)nn4)cc3)C(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C46H60BrN3O3/c1-32(2)13-9-14-33(3)15-10-16-34(4)17-11-20-42-45(7)29-36(43(51)44(5,6)41(45)25-26-46(42,8)52)27-35-21-23-40(24-22-35)53-31-38-30-50(49-48-38)39-19-12-18-37(47)28-39/h12-13,15,17-19,21-24,27-28,30,41-42,52H,9-11,14,16,20,25-26,29,31H2,1-8H3/b33-15+,34-17+,36-27+/t41-,42+,45-,46+/m0/s1
InChIKeyPOSSZXQHJQCUER-QZZCECCHSA-N
MW782.91 g/mol
LogP11.97
Rot. Bonds14

About (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one

(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one (PubChem CID 127034287) has the molecular formula C46H60BrN3O3 and a molecular weight of 782.91 g/mol. Its IUPAC name is (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one
PubChem CID127034287
Molecular FormulaC46H60BrN3O3
Molecular Weight782.91 g/mol
Exact Mass781.38
IUPAC Name(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)C/C(=C\c3ccc(OCc4cn(-c5cccc(Br)c5)nn4)cc3)C(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C46H60BrN3O3/c1-32(2)13-9-14-33(3)15-10-16-34(4)17-11-20-42-45(7)29-36(43(51)44(5,6)41(45)25-26-46(42,8)52)27-35-21-23-40(24-22-35)53-31-38-30-50(49-48-38)39-19-12-18-37(47)28-39/h12-13,15,17-19,21-24,27-28,30,41-42,52H,9-11,14,16,20,25-26,29,31H2,1-8H3/b33-15+,34-17+,36-27+/t41-,42+,45-,46+/m0/s1
InChIKeyPOSSZXQHJQCUER-QZZCECCHSA-N
XLogP11.97
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.91
LogP ≤ 511.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one
CID 127033712
(1R,2R,4aR,6E,8aS)-6-[[1-(3-methoxyphenyl)triazol-4-yl]methoxyimino]-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,4,4a,7,8-hexahydronaphthalen-2-ol
CID 127033988
[1-(2-nitrophenyl)triazol-4-yl]methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate
CID 162658013
1-(3-methoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole
CID 53318797
1-(3-bromophenyl)-4-(2,3-dihydro-1H-inden-5-yloxymethyl)triazole
CID 162658624
(2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(4-bromophenyl)methylidene]-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 164889060
(4aS,5R,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 10479302
(4aS,5R,6R,8aS)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 102242791
(2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(3-methoxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 169409091
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CID 166627864
1-[1-(3-bromophenyl)triazol-4-yl]-2-methylpropan-2-ol
CID 117167588
methyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 54763561

Frequently Asked Questions

What is the IUPAC name of (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one (CID 127034287) is (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)C/C(=C\c3ccc(OCc4cn(-c5cccc(Br)c5)nn4)cc3)C(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O.
What is the InChIKey of (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one?
The InChIKey is POSSZXQHJQCUER-QZZCECCHSA-N. The full InChI is InChI=1S/C46H60BrN3O3/c1-32(2)13-9-14-33(3)15-10-16-34(4)17-11-20-42-45(7)29-36(43(51)44(5,6)41(45)25-26-46(42,8)52)27-35-21-23-40(24-22-35)53-31-38-30-50(49-48-38)39-19-12-18-37(47)28-39/h12-13,15,17-19,21-24,27-28,30,41-42,52H,9-11,14,16,20,25-26,29,31H2,1-8H3/b33-15+,34-17+,36-27+/t41-,42+,45-,46+/m0/s1.
What are the key properties of (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one?
(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one has a molecular weight of 782.91 g/mol, XLogP of 11.97, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(3-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 127034287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).