(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione

C45H65N5O9 — CID 121289961

IUPAC(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C(N(C)C)C2O)[C@@H](CCN(C)Cc2cn(-c3ccc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO
InChIInChI=1S/C45H65N5O9/c1-9-39-34(26-51)20-27(2)14-17-37(52)28(3)21-33(18-19-49(8)24-35-25-50(47-46-35)36-16-15-31-12-10-11-13-32(31)22-36)44(29(4)38(53)23-40(54)58-39)59-45-43(56)41(48(6)7)42(55)30(5)57-45/h10-17,20,22,25,28-30,33-34,38-39,41-45,51,53,55-56H,9,18-19,21,23-24,26H2,1-8H3/b17-14+,27-20+/t28-,29+,30-,33+,34-,38-,39-,41?,42-,43?,44-,45+/m1/s1
InChIKeyPHDZSHFZOWIFHW-KADPEVDISA-N
MW820.04 g/mol
LogP4.07
Rot. Bonds11

About (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 121289961) has the molecular formula C45H65N5O9 and a molecular weight of 820.04 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID121289961
Molecular FormulaC45H65N5O9
Molecular Weight820.04 g/mol
Exact Mass819.48
IUPAC Name(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C(N(C)C)C2O)[C@@H](CCN(C)Cc2cn(-c3ccc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO
InChIInChI=1S/C45H65N5O9/c1-9-39-34(26-51)20-27(2)14-17-37(52)28(3)21-33(18-19-49(8)24-35-25-50(47-46-35)36-16-15-31-12-10-11-13-32(31)22-36)44(29(4)38(53)23-40(54)58-39)59-45-43(56)41(48(6)7)42(55)30(5)57-45/h10-17,20,22,25,28-30,33-34,38-39,41-45,51,53,55-56H,9,18-19,21,23-24,26H2,1-8H3/b17-14+,27-20+/t28-,29+,30-,33+,34-,38-,39-,41?,42-,43?,44-,45+/m1/s1
InChIKeyPHDZSHFZOWIFHW-KADPEVDISA-N
XLogP4.07
TPSA179.94 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.04
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 121289961) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione.
What is the SMILES notation for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C(N(C)C)C2O)[C@@H](CCN(C)Cc2cn(-c3ccc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO.
What is the InChIKey of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is PHDZSHFZOWIFHW-KADPEVDISA-N. The full InChI is InChI=1S/C45H65N5O9/c1-9-39-34(26-51)20-27(2)14-17-37(52)28(3)21-33(18-19-49(8)24-35-25-50(47-46-35)36-16-15-31-12-10-11-13-32(31)22-36)44(29(4)38(53)23-40(54)58-39)59-45-43(56)41(48(6)7)42(55)30(5)57-45/h10-17,20,22,25,28-30,33-34,38-39,41-45,51,53,55-56H,9,18-19,21,23-24,26H2,1-8H3/b17-14+,27-20+/t28-,29+,30-,33+,34-,38-,39-,41?,42-,43?,44-,45+/m1/s1.
What are the key properties of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 820.04 g/mol, XLogP of 4.07, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 121289961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).