[(3S,6R,9S,12S,13R,14R,15R)-13-hydroxy-12,14-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-[(1S)-1-sulfooxyethyl]-15-tridecyl-1-oxa-4,7,10-triazacyclopentadec-3-yl]methyl acetate

C34H61N3O12S — CID 162860455

IUPAC[(3S,6R,9S,12S,13R,14R,15R)-13-hydroxy-12,14-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-[(1S)-1-sulfooxyethyl]-15-tridecyl-1-oxa-4,7,10-triazacyclopentadec-3-yl]methyl acetate
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@@H]([C@H](C)OS(=O)(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)[C@H](O)[C@H]1C
InChIInChI=1S/C34H61N3O12S/c1-8-9-10-11-12-13-14-15-16-17-18-19-27-22(4)30(39)23(5)31(40)36-28(21(2)3)32(41)37-29(24(6)49-50(44,45)46)33(42)35-26(34(43)48-27)20-47-25(7)38/h21-24,26-30,39H,8-20H2,1-7H3,(H,35,42)(H,36,40)(H,37,41)(H,44,45,46)/t22-,23-,24-,26-,27+,28-,29+,30+/m0/s1
InChIKeyVUMYBJFFBNXPOV-TYXBVWGTSA-N
MW735.94 g/mol
LogP3.13
Rot. Bonds18

About [(3S,6R,9S,12S,13R,14R,15R)-13-hydroxy-12,14-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-[(1S)-1-sulfooxyethyl]-15-tridecyl-1-oxa-4,7,10-triazacyclopentadec-3-yl]methyl acetate

[(3S,6R,9S,12S,13R,14R,15R)-13-hydroxy-12,14-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-[(1S)-1-sulfooxyethyl]-15-tridecyl-1-oxa-4,7,10-triazacyclopentadec-3-yl]methyl acetate (PubChem CID 162860455) has the molecular formula C34H61N3O12S and a molecular weight of 735.94 g/mol. Its IUPAC name is [(3S,6R,9S,12S,13R,14R,15R)-13-hydroxy-12,14-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-[(1S)-1-sulfooxyethyl]-15-tridecyl-1-oxa-4,7,10-triazacyclopentadec-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6R,9S,12S,13R,14R,15R)-13-hydroxy-12,14-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-[(1S)-1-sulfooxyethyl]-15-tridecyl-1-oxa-4,7,10-triazacyclopentadec-3-yl]methyl acetate
PubChem CID162860455
Molecular FormulaC34H61N3O12S
Molecular Weight735.94 g/mol
Exact Mass735.40
IUPAC Name[(3S,6R,9S,12S,13R,14R,15R)-13-hydroxy-12,14-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-[(1S)-1-sulfooxyethyl]-15-tridecyl-1-oxa-4,7,10-triazacyclopentadec-3-yl]methyl acetate
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@@H]([C@H](C)OS(=O)(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)[C@H](O)[C@H]1C
InChIInChI=1S/C34H61N3O12S/c1-8-9-10-11-12-13-14-15-16-17-18-19-27-22(4)30(39)23(5)31(40)36-28(21(2)3)32(41)37-29(24(6)49-50(44,45)46)33(42)35-26(34(43)48-27)20-47-25(7)38/h21-24,26-30,39H,8-20H2,1-7H3,(H,35,42)(H,36,40)(H,37,41)(H,44,45,46)/t22-,23-,24-,26-,27+,28-,29+,30+/m0/s1
InChIKeyVUMYBJFFBNXPOV-TYXBVWGTSA-N
XLogP3.13
TPSA223.73 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.94
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(3S,6R,9S,12S,13R,14R,15R)-13-hydroxy-12,14-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-[(1S)-1-sulfooxyethyl]-15-tridecyl-1-oxa-4,7,10-triazacyclopentadec-3-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R,9S,12S,13R,14R,15R)-13-hydroxy-12,14-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-[(1S)-1-sulfooxyethyl]-15-tridecyl-1-oxa-4,7,10-triazacyclopentadec-3-yl]methyl acetate?
The IUPAC name of [(3S,6R,9S,12S,13R,14R,15R)-13-hydroxy-12,14-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-[(1S)-1-sulfooxyethyl]-15-tridecyl-1-oxa-4,7,10-triazacyclopentadec-3-yl]methyl acetate (CID 162860455) is [(3S,6R,9S,12S,13R,14R,15R)-13-hydroxy-12,14-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-[(1S)-1-sulfooxyethyl]-15-tridecyl-1-oxa-4,7,10-triazacyclopentadec-3-yl]methyl acetate.
What is the SMILES notation for [(3S,6R,9S,12S,13R,14R,15R)-13-hydroxy-12,14-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-[(1S)-1-sulfooxyethyl]-15-tridecyl-1-oxa-4,7,10-triazacyclopentadec-3-yl]methyl acetate?
The canonical SMILES for [(3S,6R,9S,12S,13R,14R,15R)-13-hydroxy-12,14-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-[(1S)-1-sulfooxyethyl]-15-tridecyl-1-oxa-4,7,10-triazacyclopentadec-3-yl]methyl acetate is CCCCCCCCCCCCC[C@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@@H]([C@H](C)OS(=O)(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)[C@H](O)[C@H]1C.
What is the InChIKey of [(3S,6R,9S,12S,13R,14R,15R)-13-hydroxy-12,14-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-[(1S)-1-sulfooxyethyl]-15-tridecyl-1-oxa-4,7,10-triazacyclopentadec-3-yl]methyl acetate?
The InChIKey is VUMYBJFFBNXPOV-TYXBVWGTSA-N. The full InChI is InChI=1S/C34H61N3O12S/c1-8-9-10-11-12-13-14-15-16-17-18-19-27-22(4)30(39)23(5)31(40)36-28(21(2)3)32(41)37-29(24(6)49-50(44,45)46)33(42)35-26(34(43)48-27)20-47-25(7)38/h21-24,26-30,39H,8-20H2,1-7H3,(H,35,42)(H,36,40)(H,37,41)(H,44,45,46)/t22-,23-,24-,26-,27+,28-,29+,30+/m0/s1.
What are the key properties of [(3S,6R,9S,12S,13R,14R,15R)-13-hydroxy-12,14-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-[(1S)-1-sulfooxyethyl]-15-tridecyl-1-oxa-4,7,10-triazacyclopentadec-3-yl]methyl acetate?
[(3S,6R,9S,12S,13R,14R,15R)-13-hydroxy-12,14-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-[(1S)-1-sulfooxyethyl]-15-tridecyl-1-oxa-4,7,10-triazacyclopentadec-3-yl]methyl acetate has a molecular weight of 735.94 g/mol, XLogP of 3.13, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R,9S,12S,13R,14R,15R)-13-hydroxy-12,14-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-[(1S)-1-sulfooxyethyl]-15-tridecyl-1-oxa-4,7,10-triazacyclopentadec-3-yl]methyl acetate is sourced from PubChem (CID 162860455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).