(2S)-2-[(1R,2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one;(2S)-2-[(1R,2R,4E)-1-hydroxy-2-methylocta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one

C43H76N2O4 — CID 91038122

IUPAC(2S)-2-[(1R,2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one;(2S)-2-[(1R,2R,4E)-1-hydroxy-2-methylocta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one
SMILESCC=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)CCCCCCCCCCN1C.[2H]C([2H])=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)CCCCCCCCCCN1C
InChIInChI=1S/C22H39NO2.C21H37NO2/c1-4-5-6-13-16-19(2)22(25)21-20(24)17-14-11-9-7-8-10-12-15-18-23(21)3;1-4-5-12-15-18(2)21(24)20-19(23)16-13-10-8-6-7-9-11-14-17-22(20)3/h4-6,13,19,21-22,25H,7-12,14-18H2,1-3H3;4-5,12,18,20-21,24H,1,6-11,13-17H2,2-3H3/b5-4?,13-6+;12-5+/t19-,21-,22-;18-,20-,21-/m11/s1/i;1D2
InChIKeySEZPMVLTDBLYTJ-ACRLMIQZSA-N
MW687.10 g/mol
LogP9.41
Rot. Bonds10

About (2S)-2-[(1R,2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one;(2S)-2-[(1R,2R,4E)-1-hydroxy-2-methylocta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one

(2S)-2-[(1R,2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one;(2S)-2-[(1R,2R,4E)-1-hydroxy-2-methylocta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one (PubChem CID 91038122) has the molecular formula C43H76N2O4 and a molecular weight of 687.10 g/mol. Its IUPAC name is (2S)-2-[(1R,2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one;(2S)-2-[(1R,2R,4E)-1-hydroxy-2-methylocta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one.

Molecular Properties

Compound Name(2S)-2-[(1R,2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one;(2S)-2-[(1R,2R,4E)-1-hydroxy-2-methylocta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one
PubChem CID91038122
Molecular FormulaC43H76N2O4
Molecular Weight687.10 g/mol
Exact Mass686.59
IUPAC Name(2S)-2-[(1R,2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one;(2S)-2-[(1R,2R,4E)-1-hydroxy-2-methylocta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one
SMILESCC=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)CCCCCCCCCCN1C.[2H]C([2H])=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)CCCCCCCCCCN1C
InChIInChI=1S/C22H39NO2.C21H37NO2/c1-4-5-6-13-16-19(2)22(25)21-20(24)17-14-11-9-7-8-10-12-15-18-23(21)3;1-4-5-12-15-18(2)21(24)20-19(23)16-13-10-8-6-7-9-11-14-17-22(20)3/h4-6,13,19,21-22,25H,7-12,14-18H2,1-3H3;4-5,12,18,20-21,24H,1,6-11,13-17H2,2-3H3/b5-4?,13-6+;12-5+/t19-,21-,22-;18-,20-,21-/m11/s1/i;1D2
InChIKeySEZPMVLTDBLYTJ-ACRLMIQZSA-N
XLogP9.41
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.10
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1R,2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one;(2S)-2-[(1R,2R,4E)-1-hydroxy-2-methylocta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one with MolForge

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Related Compounds

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CID 58333049
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CID 114338740
(3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,13,15,18,22,28,31-decamethyl-9,12,21,27-tetrakis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 10351363
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CID 89000561
2-(2-hydroxypropyl)cyclohexan-1-one
CID 15557851
(1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
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(1R,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 143647537
(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one;(2S)-2-[(1R,2R,4E)-1-hydroxy-2-methylocta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one?
The IUPAC name of (2S)-2-[(1R,2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one;(2S)-2-[(1R,2R,4E)-1-hydroxy-2-methylocta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one (CID 91038122) is (2S)-2-[(1R,2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one;(2S)-2-[(1R,2R,4E)-1-hydroxy-2-methylocta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one.
What is the SMILES notation for (2S)-2-[(1R,2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one;(2S)-2-[(1R,2R,4E)-1-hydroxy-2-methylocta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one?
The canonical SMILES for (2S)-2-[(1R,2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one;(2S)-2-[(1R,2R,4E)-1-hydroxy-2-methylocta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one is CC=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)CCCCCCCCCCN1C.[2H]C([2H])=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)CCCCCCCCCCN1C.
What is the InChIKey of (2S)-2-[(1R,2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one;(2S)-2-[(1R,2R,4E)-1-hydroxy-2-methylocta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one?
The InChIKey is SEZPMVLTDBLYTJ-ACRLMIQZSA-N. The full InChI is InChI=1S/C22H39NO2.C21H37NO2/c1-4-5-6-13-16-19(2)22(25)21-20(24)17-14-11-9-7-8-10-12-15-18-23(21)3;1-4-5-12-15-18(2)21(24)20-19(23)16-13-10-8-6-7-9-11-14-17-22(20)3/h4-6,13,19,21-22,25H,7-12,14-18H2,1-3H3;4-5,12,18,20-21,24H,1,6-11,13-17H2,2-3H3/b5-4?,13-6+;12-5+/t19-,21-,22-;18-,20-,21-/m11/s1/i;1D2.
What are the key properties of (2S)-2-[(1R,2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one;(2S)-2-[(1R,2R,4E)-1-hydroxy-2-methylocta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one?
(2S)-2-[(1R,2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one;(2S)-2-[(1R,2R,4E)-1-hydroxy-2-methylocta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one has a molecular weight of 687.10 g/mol, XLogP of 9.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one;(2S)-2-[(1R,2R,4E)-1-hydroxy-2-methylocta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one is sourced from PubChem (CID 91038122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).