(3R,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-3-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecan-11-one

C35H62N6O6 — CID 166149577

IUPAC(3R,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-3-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecan-11-one
SMILESCO[C@]1(C)C[C@@H](C)CN(C)[C@H](CN2CCN(c3ccncn3)CC2)COCC(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/C35H62N6O6/c1-24-18-35(6,44-10)32(47-33-30(42)28(38(7)8)17-25(2)46-33)26(3)31(43)34(4,5)22-45-21-27(39(9)19-24)20-40-13-15-41(16-14-40)29-11-12-36-23-37-29/h11-12,23-28,30,32-33,42H,13-22H2,1-10H3/t24-,25-,26+,27-,28+,30-,32-,33+,35-/m1/s1
InChIKeyZAQVWKDHCSTDGT-SFTQHPTDSA-N
MW662.92 g/mol
LogP2.40
Rot. Bonds7

About (3R,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-3-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecan-11-one

(3R,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-3-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecan-11-one (PubChem CID 166149577) has the molecular formula C35H62N6O6 and a molecular weight of 662.92 g/mol. Its IUPAC name is (3R,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-3-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecan-11-one.

Molecular Properties

Compound Name(3R,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-3-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecan-11-one
PubChem CID166149577
Molecular FormulaC35H62N6O6
Molecular Weight662.92 g/mol
Exact Mass662.47
IUPAC Name(3R,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-3-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecan-11-one
SMILESCO[C@]1(C)C[C@@H](C)CN(C)[C@H](CN2CCN(c3ccncn3)CC2)COCC(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/C35H62N6O6/c1-24-18-35(6,44-10)32(47-33-30(42)28(38(7)8)17-25(2)46-33)26(3)31(43)34(4,5)22-45-21-27(39(9)19-24)20-40-13-15-41(16-14-40)29-11-12-36-23-37-29/h11-12,23-28,30,32-33,42H,13-22H2,1-10H3/t24-,25-,26+,27-,28+,30-,32-,33+,35-/m1/s1
InChIKeyZAQVWKDHCSTDGT-SFTQHPTDSA-N
XLogP2.40
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.92
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (3R,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-3-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecan-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,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-3-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecan-11-one?
The IUPAC name of (3R,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-3-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecan-11-one (CID 166149577) is (3R,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-3-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecan-11-one.
What is the SMILES notation for (3R,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-3-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecan-11-one?
The canonical SMILES for (3R,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-3-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecan-11-one is CO[C@]1(C)C[C@@H](C)CN(C)[C@H](CN2CCN(c3ccncn3)CC2)COCC(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 (3R,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-3-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecan-11-one?
The InChIKey is ZAQVWKDHCSTDGT-SFTQHPTDSA-N. The full InChI is InChI=1S/C35H62N6O6/c1-24-18-35(6,44-10)32(47-33-30(42)28(38(7)8)17-25(2)46-33)26(3)31(43)34(4,5)22-45-21-27(39(9)19-24)20-40-13-15-41(16-14-40)29-11-12-36-23-37-29/h11-12,23-28,30,32-33,42H,13-22H2,1-10H3/t24-,25-,26+,27-,28+,30-,32-,33+,35-/m1/s1.
What are the key properties of (3R,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-3-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecan-11-one?
(3R,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-3-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecan-11-one has a molecular weight of 662.92 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,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-3-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecan-11-one is sourced from PubChem (CID 166149577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).