(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

C28H51N3O4 — CID 58333049

IUPAC(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
SMILES[2H]C([2H])([2H])CC/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/C28H51N3O4/c1-7-8-9-10-14-21(4)28(35)27-24(33)16-13-17-29-26(20(2)3)25(34)19-30-22(5)23(32)15-11-12-18-31(27)6/h9-10,20-22,26-30,35H,7-8,11-19H2,1-6H3/b10-9+/t21-,22+,26+,27-,28?/m1/s1/i1D3
InChIKeyWBXYIJCJOBEXTQ-QHEQNURGSA-N
MW496.75 g/mol
LogP3.29
Rot. Bonds8

About (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

(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 (PubChem CID 58333049) has the molecular formula C28H51N3O4 and a molecular weight of 496.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58333049
Molecular FormulaC28H51N3O4
Molecular Weight496.75 g/mol
Exact Mass496.41
IUPAC Name(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
SMILES[2H]C([2H])([2H])CC/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/C28H51N3O4/c1-7-8-9-10-14-21(4)28(35)27-24(33)16-13-17-29-26(20(2)3)25(34)19-30-22(5)23(32)15-11-12-18-31(27)6/h9-10,20-22,26-30,35H,7-8,11-19H2,1-6H3/b10-9+/t21-,22+,26+,27-,28?/m1/s1/i1D3
InChIKeyWBXYIJCJOBEXTQ-QHEQNURGSA-N
XLogP3.29
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.75
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-methyl-2-[(2R)-8,8,8-trideuterio-1-hydroxy-2-methylocta-4,6-dienyl]-azacyclotridecan-3-one
CID 157309587
(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
(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
(2S)-1-methyl-2-propan-2-yl-1,3-diazinane
CID 15939300
8-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloct-4-enoic acid
CID 76835004
(3S,6S,9S,12R,15S,18R,21R,24R,30S,33S)-33-[(E,1R,2R)-1-hydroxy-2-methylhept-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-30-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 73354775
(2R)-2-methylpyrrolidin-3-one
CID 67533631
1-(1-methylazepan-2-yl)propan-2-ol
CID 114338740
(E,2S,3R)-3-methylnon-5-en-2-ol
CID 122413916
(E,8R,9R)-9-[(5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-9-hydroxy-8-methylnon-5-enenitrile
CID 10351426
(3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31-octamethyl-6,12,27,30-tetrakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 10080074
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 102586577

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])([2H])CC/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)-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?
The InChIKey is WBXYIJCJOBEXTQ-QHEQNURGSA-N. The full InChI is InChI=1S/C28H51N3O4/c1-7-8-9-10-14-21(4)28(35)27-24(33)16-13-17-29-26(20(2)3)25(34)19-30-22(5)23(32)15-11-12-18-31(27)6/h9-10,20-22,26-30,35H,7-8,11-19H2,1-6H3/b10-9+/t21-,22+,26+,27-,28?/m1/s1/i1D3.
What are the key properties of (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?
(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 has a molecular weight of 496.75 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58333049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).