(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione

C35H62N6O8S — CID 166149454

IUPAC(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione
SMILESCO[C@]1(C)C[C@@H](C)CN(C)[C@@H](CN2CCN(S(=O)(=O)c3cn(C)cn3)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@H]1C[C@@H](N(C)C)C[C@@H](C)O1
InChIInChI=1S/C35H62N6O8S/c1-24-18-35(6,46-11)32(49-30-17-27(37(7)8)16-25(2)48-30)26(3)31(42)34(4,5)33(43)47-22-28(39(10)19-24)20-40-12-14-41(15-13-40)50(44,45)29-21-38(9)23-36-29/h21,23-28,30,32H,12-20,22H2,1-11H3/t24-,25-,26+,27+,28+,30+,32-,35-/m1/s1
InChIKeyNYGHPPOFWQDZMQ-CZKAVTHOSA-N
MW726.98 g/mol
LogP2.09
Rot. Bonds8

About (3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione

(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 166149454) has the molecular formula C35H62N6O8S and a molecular weight of 726.98 g/mol. Its IUPAC name is (3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

Compound Name(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione
PubChem CID166149454
Molecular FormulaC35H62N6O8S
Molecular Weight726.98 g/mol
Exact Mass726.43
IUPAC Name(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione
SMILESCO[C@]1(C)C[C@@H](C)CN(C)[C@@H](CN2CCN(S(=O)(=O)c3cn(C)cn3)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@H]1C[C@@H](N(C)C)C[C@@H](C)O1
InChIInChI=1S/C35H62N6O8S/c1-24-18-35(6,46-11)32(49-30-17-27(37(7)8)16-25(2)48-30)26(3)31(42)34(4,5)33(43)47-22-28(39(10)19-24)20-40-12-14-41(15-13-40)50(44,45)29-21-38(9)23-36-29/h21,23-28,30,32H,12-20,22H2,1-11H3/t24-,25-,26+,27+,28+,30+,32-,35-/m1/s1
InChIKeyNYGHPPOFWQDZMQ-CZKAVTHOSA-N
XLogP2.09
TPSA135.98 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.98
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione?
The IUPAC name of (3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione (CID 166149454) is (3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione.
What is the SMILES notation for (3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione?
The canonical SMILES for (3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione is CO[C@]1(C)C[C@@H](C)CN(C)[C@@H](CN2CCN(S(=O)(=O)c3cn(C)cn3)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@H]1C[C@@H](N(C)C)C[C@@H](C)O1.
What is the InChIKey of (3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione?
The InChIKey is NYGHPPOFWQDZMQ-CZKAVTHOSA-N. The full InChI is InChI=1S/C35H62N6O8S/c1-24-18-35(6,46-11)32(49-30-17-27(37(7)8)16-25(2)48-30)26(3)31(42)34(4,5)33(43)47-22-28(39(10)19-24)20-40-12-14-41(15-13-40)50(44,45)29-21-38(9)23-36-29/h21,23-28,30,32H,12-20,22H2,1-11H3/t24-,25-,26+,27+,28+,30+,32-,35-/m1/s1.
What are the key properties of (3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione?
(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 726.98 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 166149454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).