(E)-2-[(1S,3aS,4E)-1-amino-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione

C34H53NO4 — CID 143095217

IUPAC(E)-2-[(1S,3aS,4E)-1-amino-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione
SMILESC=C1C(O)C/C(=C/C=C2\CCCC3(C)[C@H]2CC[C@]3(N)C(C)/C=C/C(=O)C(C)(C)C(=O)CCCCCC)C[C@H]1O
InChIInChI=1S/C34H53NO4/c1-7-8-9-10-13-30(38)32(4,5)31(39)17-14-23(2)34(35)20-18-27-26(12-11-19-33(27,34)6)16-15-25-21-28(36)24(3)29(37)22-25/h14-17,23,27-29,36-37H,3,7-13,18-22,35H2,1-2,4-6H3/b17-14+,25-15-,26-16+/t23?,27-,28?,29+,33?,34-/m0/s1
InChIKeyGWYZRRJXZAMRAV-LCLQOUNUSA-N
MW539.80 g/mol
LogP6.54
Rot. Bonds11

About (E)-2-[(1S,3aS,4E)-1-amino-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione

(E)-2-[(1S,3aS,4E)-1-amino-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione (PubChem CID 143095217) has the molecular formula C34H53NO4 and a molecular weight of 539.80 g/mol. Its IUPAC name is (E)-2-[(1S,3aS,4E)-1-amino-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione.

Molecular Properties

Compound Name(E)-2-[(1S,3aS,4E)-1-amino-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione
PubChem CID143095217
Molecular FormulaC34H53NO4
Molecular Weight539.80 g/mol
Exact Mass539.40
IUPAC Name(E)-2-[(1S,3aS,4E)-1-amino-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione
SMILESC=C1C(O)C/C(=C/C=C2\CCCC3(C)[C@H]2CC[C@]3(N)C(C)/C=C/C(=O)C(C)(C)C(=O)CCCCCC)C[C@H]1O
InChIInChI=1S/C34H53NO4/c1-7-8-9-10-13-30(38)32(4,5)31(39)17-14-23(2)34(35)20-18-27-26(12-11-19-33(27,34)6)16-15-25-21-28(36)24(3)29(37)22-25/h14-17,23,27-29,36-37H,3,7-13,18-22,35H2,1-2,4-6H3/b17-14+,25-15-,26-16+/t23?,27-,28?,29+,33?,34-/m0/s1
InChIKeyGWYZRRJXZAMRAV-LCLQOUNUSA-N
XLogP6.54
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.80
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[(1S,3aS,4E)-1-amino-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione with MolForge

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Related Compounds

(E,2R)-2-[(3aR,4E)-3a-amino-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione;butane
CID 143095160
(E)-2-[(1R,3aS,4E)-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione;(1R,5E)-5-[(Z)-hex-2-enylidene]-2-methylidenecyclohexan-1-ol
CID 143095204
1-[1-[(E,4R)-4-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoyl]cyclopropyl]hexan-1-one
CID 89348914
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2S)-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123776289
1-[1-[(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]hexan-1-one
CID 91566421
trans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 53464699
[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2,2-dimethylpropanoate
CID 90882626
(7S)-7-[(1S,3aS,4E,7aS)-1-amino-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-11-hydroxy-3,11-dimethyl-3-nitrosododecan-4-one
CID 142965999
[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2,2-dimethylbutanoate
CID 91141774
(3R)-5-[(2E)-2-[(7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89279694
trans-(1R,3R)-5-[(2E)-2-[(1R,7aR)-1-[(2R,3S)-3-(3-hydroxypropyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 46919035
S-butyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carbothioate
CID 123310995

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(1S,3aS,4E)-1-amino-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione?
The IUPAC name of (E)-2-[(1S,3aS,4E)-1-amino-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione (CID 143095217) is (E)-2-[(1S,3aS,4E)-1-amino-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione.
What is the SMILES notation for (E)-2-[(1S,3aS,4E)-1-amino-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione?
The canonical SMILES for (E)-2-[(1S,3aS,4E)-1-amino-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione is C=C1C(O)C/C(=C/C=C2\CCCC3(C)[C@H]2CC[C@]3(N)C(C)/C=C/C(=O)C(C)(C)C(=O)CCCCCC)C[C@H]1O.
What is the InChIKey of (E)-2-[(1S,3aS,4E)-1-amino-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione?
The InChIKey is GWYZRRJXZAMRAV-LCLQOUNUSA-N. The full InChI is InChI=1S/C34H53NO4/c1-7-8-9-10-13-30(38)32(4,5)31(39)17-14-23(2)34(35)20-18-27-26(12-11-19-33(27,34)6)16-15-25-21-28(36)24(3)29(37)22-25/h14-17,23,27-29,36-37H,3,7-13,18-22,35H2,1-2,4-6H3/b17-14+,25-15-,26-16+/t23?,27-,28?,29+,33?,34-/m0/s1.
What are the key properties of (E)-2-[(1S,3aS,4E)-1-amino-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione?
(E)-2-[(1S,3aS,4E)-1-amino-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione has a molecular weight of 539.80 g/mol, XLogP of 6.54, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(1S,3aS,4E)-1-amino-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione is sourced from PubChem (CID 143095217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).