(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one

C43H73NO13 — CID 56603679

IUPAC(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one
SMILESCOC1(C)CC(O[C@H]2[C@H](C)[C@@H](OC3OC(C)CC(N(C)C(C)C)C3O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](c3ccccc3)OC(=O)[C@@H]2C)OC(C)C1O
InChIInChI=1S/C43H73NO13/c1-22(2)44(12)30-19-24(4)53-40(33(30)46)57-37-26(6)34(55-31-21-42(10,52-13)36(48)28(8)54-31)27(7)39(49)56-38(29-17-15-14-16-18-29)43(11,51)35(47)25(5)32(45)23(3)20-41(37,9)50/h14-18,22-28,30-38,40,45-48,50-51H,19-21H2,1-13H3/t23-,24?,25+,26+,27-,28?,30?,31?,32+,33?,34+,35-,36?,37-,38-,40?,41-,42?,43+/m1/s1
InChIKeyBCKWPVFDVOGCTM-AFGVNUEFSA-N
MW812.05 g/mol
LogP3.32
Rot. Bonds8

About (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one

(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one (PubChem CID 56603679) has the molecular formula C43H73NO13 and a molecular weight of 812.05 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one
PubChem CID56603679
Molecular FormulaC43H73NO13
Molecular Weight812.05 g/mol
Exact Mass811.51
IUPAC Name(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one
SMILESCOC1(C)CC(O[C@H]2[C@H](C)[C@@H](OC3OC(C)CC(N(C)C(C)C)C3O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](c3ccccc3)OC(=O)[C@@H]2C)OC(C)C1O
InChIInChI=1S/C43H73NO13/c1-22(2)44(12)30-19-24(4)53-40(33(30)46)57-37-26(6)34(55-31-21-42(10,52-13)36(48)28(8)54-31)27(7)39(49)56-38(29-17-15-14-16-18-29)43(11,51)35(47)25(5)32(45)23(3)20-41(37,9)50/h14-18,22-28,30-38,40,45-48,50-51H,19-21H2,1-13H3/t23-,24?,25+,26+,27-,28?,30?,31?,32+,33?,34+,35-,36?,37-,38-,40?,41-,42?,43+/m1/s1
InChIKeyBCKWPVFDVOGCTM-AFGVNUEFSA-N
XLogP3.32
TPSA197.07 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.05
LogP ≤ 53.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one?
The IUPAC name of (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one (CID 56603679) is (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one.
What is the SMILES notation for (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one?
The canonical SMILES for (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one is COC1(C)CC(O[C@H]2[C@H](C)[C@@H](OC3OC(C)CC(N(C)C(C)C)C3O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](c3ccccc3)OC(=O)[C@@H]2C)OC(C)C1O.
What is the InChIKey of (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one?
The InChIKey is BCKWPVFDVOGCTM-AFGVNUEFSA-N. The full InChI is InChI=1S/C43H73NO13/c1-22(2)44(12)30-19-24(4)53-40(33(30)46)57-37-26(6)34(55-31-21-42(10,52-13)36(48)28(8)54-31)27(7)39(49)56-38(29-17-15-14-16-18-29)43(11,51)35(47)25(5)32(45)23(3)20-41(37,9)50/h14-18,22-28,30-38,40,45-48,50-51H,19-21H2,1-13H3/t23-,24?,25+,26+,27-,28?,30?,31?,32+,33?,34+,35-,36?,37-,38-,40?,41-,42?,43+/m1/s1.
What are the key properties of (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one?
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one has a molecular weight of 812.05 g/mol, XLogP of 3.32, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 56603679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).