(4S,10S,17S)-10-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-11,17-dimethyl-4-propan-2-yl-1,5,11-triazacycloheptadecane-3,9,16-trione

C27H49N3O4 — CID 58333048

IUPAC(4S,10S,17S)-10-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-11,17-dimethyl-4-propan-2-yl-1,5,11-triazacycloheptadecane-3,9,16-trione
SMILES[2H]C([2H])C/C=C/C[C@@H](C)C(O)[C@H]1C(=O)CCCN[C@@H](C(C)C)C(=O)CN[C@@H](C)C(=O)CCCCN1C
InChIInChI=1S/C27H49N3O4/c1-7-8-9-13-20(4)27(34)26-23(32)15-12-16-28-25(19(2)3)24(33)18-29-21(5)22(31)14-10-11-17-30(26)6/h8-9,19-21,25-29,34H,7,10-18H2,1-6H3/b9-8+/t20-,21+,25+,26-,27?/m1/s1/i1D2
InChIKeyQCHPYRGJEWJEHP-SAEMJKTNSA-N
MW481.72 g/mol
LogP2.90
Rot. Bonds7

About (4S,10S,17S)-10-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-11,17-dimethyl-4-propan-2-yl-1,5,11-triazacycloheptadecane-3,9,16-trione

(4S,10S,17S)-10-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-11,17-dimethyl-4-propan-2-yl-1,5,11-triazacycloheptadecane-3,9,16-trione (PubChem CID 58333048) has the molecular formula C27H49N3O4 and a molecular weight of 481.72 g/mol. Its IUPAC name is (4S,10S,17S)-10-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-11,17-dimethyl-4-propan-2-yl-1,5,11-triazacycloheptadecane-3,9,16-trione.

Molecular Properties

Compound Name(4S,10S,17S)-10-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-11,17-dimethyl-4-propan-2-yl-1,5,11-triazacycloheptadecane-3,9,16-trione
PubChem CID58333048
Molecular FormulaC27H49N3O4
Molecular Weight481.72 g/mol
Exact Mass481.38
IUPAC Name(4S,10S,17S)-10-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-11,17-dimethyl-4-propan-2-yl-1,5,11-triazacycloheptadecane-3,9,16-trione
SMILES[2H]C([2H])C/C=C/C[C@@H](C)C(O)[C@H]1C(=O)CCCN[C@@H](C(C)C)C(=O)CN[C@@H](C)C(=O)CCCCN1C
InChIInChI=1S/C27H49N3O4/c1-7-8-9-13-20(4)27(34)26-23(32)15-12-16-28-25(19(2)3)24(33)18-29-21(5)22(31)14-10-11-17-30(26)6/h8-9,19-21,25-29,34H,7,10-18H2,1-6H3/b9-8+/t20-,21+,25+,26-,27?/m1/s1/i1D2
InChIKeyQCHPYRGJEWJEHP-SAEMJKTNSA-N
XLogP2.90
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.72
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,10S,17S)-10-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-11,17-dimethyl-4-propan-2-yl-1,5,11-triazacycloheptadecane-3,9,16-trione with MolForge

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Related Compounds

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CID 54237485
(Z,4S,5R,6R)-5-hydroxy-2,6,9-trimethyl-4-[methyl(propan-2-yl)amino]undec-9-en-3-one
CID 57682390
[(E)-6-hydroxy-7-methyl-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-4-oxoundec-9-en-5-yl]-methylazanide
CID 58003073
(E)-6-hydroxy-7-methyl-5-(methylamino)-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]undec-9-en-4-one
CID 58003074
(4S,10S,17S)-11,17-dimethyl-4-propan-2-yl-10-[(E,2R)-8,8,8-trideuterio-1-hydroxy-2-methyloct-4-enyl]-1,5,11-triazacycloheptadecane-3,9,16-trione
CID 58333049
trans-(4S,10S)-10-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-11,17-dimethyl-4-propan-2-yl-1,5,11-triazacycloheptadecane-3,9,16-trione
CID 58333065
(E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one;yttrium
CID 58604716
(E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one
CID 58604717
(E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one
CID 58922339
(2S)-1-methyl-2-[(E,2R)-5,6,6,6-tetradeuterio-1-hydroxy-2-methylhex-4-enyl]-azacyclotridecan-3-one
CID 59084177
actinium;(2S)-1-methyl-2-[(E,2R)-5,6,6,6-tetradeuterio-1-hydroxy-2-methylhex-4-enyl]-azacyclotridecan-3-one
CID 59084183
actinium;(2S)-2-[(Z,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methyl-azacyclotridecan-3-one
CID 59084184

Frequently Asked Questions

What is the IUPAC name of (4S,10S,17S)-10-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-11,17-dimethyl-4-propan-2-yl-1,5,11-triazacycloheptadecane-3,9,16-trione?
The IUPAC name of (4S,10S,17S)-10-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-11,17-dimethyl-4-propan-2-yl-1,5,11-triazacycloheptadecane-3,9,16-trione (CID 58333048) is (4S,10S,17S)-10-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-11,17-dimethyl-4-propan-2-yl-1,5,11-triazacycloheptadecane-3,9,16-trione.
What is the SMILES notation for (4S,10S,17S)-10-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-11,17-dimethyl-4-propan-2-yl-1,5,11-triazacycloheptadecane-3,9,16-trione?
The canonical SMILES for (4S,10S,17S)-10-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-11,17-dimethyl-4-propan-2-yl-1,5,11-triazacycloheptadecane-3,9,16-trione is [2H]C([2H])C/C=C/C[C@@H](C)C(O)[C@H]1C(=O)CCCN[C@@H](C(C)C)C(=O)CN[C@@H](C)C(=O)CCCCN1C.
What is the InChIKey of (4S,10S,17S)-10-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-11,17-dimethyl-4-propan-2-yl-1,5,11-triazacycloheptadecane-3,9,16-trione?
The InChIKey is QCHPYRGJEWJEHP-SAEMJKTNSA-N. The full InChI is InChI=1S/C27H49N3O4/c1-7-8-9-13-20(4)27(34)26-23(32)15-12-16-28-25(19(2)3)24(33)18-29-21(5)22(31)14-10-11-17-30(26)6/h8-9,19-21,25-29,34H,7,10-18H2,1-6H3/b9-8+/t20-,21+,25+,26-,27?/m1/s1/i1D2.
What are the key properties of (4S,10S,17S)-10-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-11,17-dimethyl-4-propan-2-yl-1,5,11-triazacycloheptadecane-3,9,16-trione?
(4S,10S,17S)-10-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-11,17-dimethyl-4-propan-2-yl-1,5,11-triazacycloheptadecane-3,9,16-trione has a molecular weight of 481.72 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,10S,17S)-10-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-11,17-dimethyl-4-propan-2-yl-1,5,11-triazacycloheptadecane-3,9,16-trione is sourced from PubChem (CID 58333048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).