(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

C38H63NO4 — CID 143095160

IUPAC(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
SMILESC=C1C(O)C/C(=C/C=C2\CCCC3(C)C([C@H](C)/C=C/C(=O)C(C)(C)C(=O)CCCCCC)CC[C@@]23N)C[C@H]1O.CCCC
InChIInChI=1S/C34H53NO4.C4H10/c1-7-8-9-10-13-30(38)32(4,5)31(39)17-14-23(2)27-18-20-34(35)26(12-11-19-33(27,34)6)16-15-25-21-28(36)24(3)29(37)22-25;1-3-4-2/h14-17,23,27-29,36-37H,3,7-13,18-22,35H2,1-2,4-6H3;3-4H2,1-2H3/b17-14+,25-15-,26-16+;/t23-,27?,28?,29-,33?,34-;/m1./s1
InChIKeyHTZLAWOCVBUGIA-ZRKJRPCKSA-N
MW597.93 g/mol
LogP8.34
Rot. Bonds12

About (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

(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 (PubChem CID 143095160) has the molecular formula C38H63NO4 and a molecular weight of 597.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143095160
Molecular FormulaC38H63NO4
Molecular Weight597.93 g/mol
Exact Mass597.48
IUPAC Name(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
SMILESC=C1C(O)C/C(=C/C=C2\CCCC3(C)C([C@H](C)/C=C/C(=O)C(C)(C)C(=O)CCCCCC)CC[C@@]23N)C[C@H]1O.CCCC
InChIInChI=1S/C34H53NO4.C4H10/c1-7-8-9-10-13-30(38)32(4,5)31(39)17-14-23(2)27-18-20-34(35)26(12-11-19-33(27,34)6)16-15-25-21-28(36)24(3)29(37)22-25;1-3-4-2/h14-17,23,27-29,36-37H,3,7-13,18-22,35H2,1-2,4-6H3;3-4H2,1-2H3/b17-14+,25-15-,26-16+;/t23-,27?,28?,29-,33?,34-;/m1./s1
InChIKeyHTZLAWOCVBUGIA-ZRKJRPCKSA-N
XLogP8.34
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.93
LogP ≤ 58.34
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,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 with MolForge

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Related Compounds

(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
(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
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-[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
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
[(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
5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 123873101
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123169329
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
[(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
[(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] N-tert-butylcarbamate
CID 91437511

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(O)C/C(=C/C=C2\CCCC3(C)C([C@H](C)/C=C/C(=O)C(C)(C)C(=O)CCCCCC)CC[C@@]23N)C[C@H]1O.CCCC.
What is the InChIKey of (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?
The InChIKey is HTZLAWOCVBUGIA-ZRKJRPCKSA-N. The full InChI is InChI=1S/C34H53NO4.C4H10/c1-7-8-9-10-13-30(38)32(4,5)31(39)17-14-23(2)27-18-20-34(35)26(12-11-19-33(27,34)6)16-15-25-21-28(36)24(3)29(37)22-25;1-3-4-2/h14-17,23,27-29,36-37H,3,7-13,18-22,35H2,1-2,4-6H3;3-4H2,1-2H3/b17-14+,25-15-,26-16+;/t23-,27?,28?,29-,33?,34-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 597.93 g/mol, XLogP of 8.34, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143095160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).