4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide

C35H65N5O8 — CID 166149336

IUPAC4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCO[C@]1(C)C[C@@H](C)CN(C)[C@@H](CN2CCN(C(=O)NC(C)C)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
InChIInChI=1S/C35H65N5O8/c1-22(2)36-33(44)40-15-13-39(14-16-40)20-26-21-46-32(43)34(6,7)29(42)25(5)30(35(8,45-12)18-23(3)19-38(26)11)48-31-28(41)27(37(9)10)17-24(4)47-31/h22-28,30-31,41H,13-21H2,1-12H3,(H,36,44)/t23-,24-,25+,26+,27+,28-,30-,31+,35-/m1/s1
InChIKeyDVYKXGVEPITBIV-XSTKTXRYSA-N
MW683.93 g/mol
LogP2.05
Rot. Bonds7

About 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide

4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 166149336) has the molecular formula C35H65N5O8 and a molecular weight of 683.93 g/mol. Its IUPAC name is 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID166149336
Molecular FormulaC35H65N5O8
Molecular Weight683.93 g/mol
Exact Mass683.48
IUPAC Name4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCO[C@]1(C)C[C@@H](C)CN(C)[C@@H](CN2CCN(C(=O)NC(C)C)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
InChIInChI=1S/C35H65N5O8/c1-22(2)36-33(44)40-15-13-39(14-16-40)20-26-21-46-32(43)34(6,7)29(42)25(5)30(35(8,45-12)18-23(3)19-38(26)11)48-31-28(41)27(37(9)10)17-24(4)47-31/h22-28,30-31,41H,13-21H2,1-12H3,(H,36,44)/t23-,24-,25+,26+,27+,28-,30-,31+,35-/m1/s1
InChIKeyDVYKXGVEPITBIV-XSTKTXRYSA-N
XLogP2.05
TPSA133.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.93
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 166149336) is 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide is CO[C@]1(C)C[C@@H](C)CN(C)[C@@H](CN2CCN(C(=O)NC(C)C)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.
What is the InChIKey of 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is DVYKXGVEPITBIV-XSTKTXRYSA-N. The full InChI is InChI=1S/C35H65N5O8/c1-22(2)36-33(44)40-15-13-39(14-16-40)20-26-21-46-32(43)34(6,7)29(42)25(5)30(35(8,45-12)18-23(3)19-38(26)11)48-31-28(41)27(37(9)10)17-24(4)47-31/h22-28,30-31,41H,13-21H2,1-12H3,(H,36,44)/t23-,24-,25+,26+,27+,28-,30-,31+,35-/m1/s1.
What are the key properties of 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 683.93 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 166149336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).