[(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-10,12-dimethyl-2,5-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl] acetate

C34H63NO9 — CID 139587180

IUPAC[(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-10,12-dimethyl-2,5-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl] acetate
SMILESCC(=O)O[C@H]([C@H](C)C[C@H](C)[C@H](O)[C@H](C)[C@@H](C)O)[C@@H](C)C[C@H](C)[C@@H]1OC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](O)C[C@H](O)[C@H](C)C[C@H]1C
InChIInChI=1S/C34H63NO9/c1-17(2)30-34(42)44-33(20(5)12-18(3)28(39)15-27(38)16-29(40)35-30)23(8)14-22(7)32(43-26(11)37)21(6)13-19(4)31(41)24(9)25(10)36/h17-25,27-28,30-33,36,38-39,41H,12-16H2,1-11H3,(H,35,40)/t18-,19+,20-,21-,22+,23+,24-,25-,27+,28+,30-,31+,32-,33-/m1/s1
InChIKeyJAJRQLULKMSNOP-HGEKJXHYSA-N
MW629.88 g/mol
LogP3.85
Rot. Bonds12

About [(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-10,12-dimethyl-2,5-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl] acetate

[(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-10,12-dimethyl-2,5-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl] acetate (PubChem CID 139587180) has the molecular formula C34H63NO9 and a molecular weight of 629.88 g/mol. Its IUPAC name is [(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-10,12-dimethyl-2,5-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-10,12-dimethyl-2,5-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl] acetate
PubChem CID139587180
Molecular FormulaC34H63NO9
Molecular Weight629.88 g/mol
Exact Mass629.45
IUPAC Name[(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-10,12-dimethyl-2,5-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl] acetate
SMILESCC(=O)O[C@H]([C@H](C)C[C@H](C)[C@H](O)[C@H](C)[C@@H](C)O)[C@@H](C)C[C@H](C)[C@@H]1OC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](O)C[C@H](O)[C@H](C)C[C@H]1C
InChIInChI=1S/C34H63NO9/c1-17(2)30-34(42)44-33(20(5)12-18(3)28(39)15-27(38)16-29(40)35-30)23(8)14-22(7)32(43-26(11)37)21(6)13-19(4)31(41)24(9)25(10)36/h17-25,27-28,30-33,36,38-39,41H,12-16H2,1-11H3,(H,35,40)/t18-,19+,20-,21-,22+,23+,24-,25-,27+,28+,30-,31+,32-,33-/m1/s1
InChIKeyJAJRQLULKMSNOP-HGEKJXHYSA-N
XLogP3.85
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.88
LogP ≤ 53.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-10,12-dimethyl-2,5-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-10,12-dimethyl-2,5-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl] acetate?
The IUPAC name of [(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-10,12-dimethyl-2,5-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl] acetate (CID 139587180) is [(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-10,12-dimethyl-2,5-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl] acetate.
What is the SMILES notation for [(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-10,12-dimethyl-2,5-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl] acetate?
The canonical SMILES for [(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-10,12-dimethyl-2,5-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl] acetate is CC(=O)O[C@H]([C@H](C)C[C@H](C)[C@H](O)[C@H](C)[C@@H](C)O)[C@@H](C)C[C@H](C)[C@@H]1OC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](O)C[C@H](O)[C@H](C)C[C@H]1C.
What is the InChIKey of [(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-10,12-dimethyl-2,5-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl] acetate?
The InChIKey is JAJRQLULKMSNOP-HGEKJXHYSA-N. The full InChI is InChI=1S/C34H63NO9/c1-17(2)30-34(42)44-33(20(5)12-18(3)28(39)15-27(38)16-29(40)35-30)23(8)14-22(7)32(43-26(11)37)21(6)13-19(4)31(41)24(9)25(10)36/h17-25,27-28,30-33,36,38-39,41H,12-16H2,1-11H3,(H,35,40)/t18-,19+,20-,21-,22+,23+,24-,25-,27+,28+,30-,31+,32-,33-/m1/s1.
What are the key properties of [(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-10,12-dimethyl-2,5-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl] acetate?
[(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-10,12-dimethyl-2,5-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl] acetate has a molecular weight of 629.88 g/mol, XLogP of 3.85, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-10,12-dimethyl-2,5-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl] acetate is sourced from PubChem (CID 139587180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).