[(3S,6Z,8R,9S,10Z,12S,13R,14S,15S)-9-acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl] acetate

C30H41NO7 — CID 169491497

IUPAC[(3S,6Z,8R,9S,10Z,12S,13R,14S,15S)-9-acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](C)[C@H](C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)/C=C\[C@@H](C)[C@H](OC(C)=O)/C(C)=C\[C@@H]1C
InChIInChI=1S/C30H41NO7/c1-18-14-15-27(34)31(8)26(17-25-12-10-9-11-13-25)30(35)36-22(5)21(4)29(38-24(7)33)20(3)16-19(2)28(18)37-23(6)32/h9-16,18,20-22,26,28-29H,17H2,1-8H3/b15-14-,19-16-/t18-,20+,21+,22+,26+,28+,29-/m1/s1
InChIKeyPZHLTQDNBGDHKR-FLZVAEBXSA-N
MW527.66 g/mol
LogP4.28
Rot. Bonds4

About [(3S,6Z,8R,9S,10Z,12S,13R,14S,15S)-9-acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl] acetate

[(3S,6Z,8R,9S,10Z,12S,13R,14S,15S)-9-acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl] acetate (PubChem CID 169491497) has the molecular formula C30H41NO7 and a molecular weight of 527.66 g/mol. Its IUPAC name is [(3S,6Z,8R,9S,10Z,12S,13R,14S,15S)-9-acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl] acetate.

Molecular Properties

Compound Name[(3S,6Z,8R,9S,10Z,12S,13R,14S,15S)-9-acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl] acetate
PubChem CID169491497
Molecular FormulaC30H41NO7
Molecular Weight527.66 g/mol
Exact Mass527.29
IUPAC Name[(3S,6Z,8R,9S,10Z,12S,13R,14S,15S)-9-acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](C)[C@H](C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)/C=C\[C@@H](C)[C@H](OC(C)=O)/C(C)=C\[C@@H]1C
InChIInChI=1S/C30H41NO7/c1-18-14-15-27(34)31(8)26(17-25-12-10-9-11-13-25)30(35)36-22(5)21(4)29(38-24(7)33)20(3)16-19(2)28(18)37-23(6)32/h9-16,18,20-22,26,28-29H,17H2,1-8H3/b15-14-,19-16-/t18-,20+,21+,22+,26+,28+,29-/m1/s1
InChIKeyPZHLTQDNBGDHKR-FLZVAEBXSA-N
XLogP4.28
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,6Z,8R,9S,10Z,12S,13R,14S,15S)-9-acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6Z,8R,9S,10Z,12S,13R,14S,15S)-9-acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl] acetate?
The IUPAC name of [(3S,6Z,8R,9S,10Z,12S,13R,14S,15S)-9-acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl] acetate (CID 169491497) is [(3S,6Z,8R,9S,10Z,12S,13R,14S,15S)-9-acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl] acetate.
What is the SMILES notation for [(3S,6Z,8R,9S,10Z,12S,13R,14S,15S)-9-acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl] acetate?
The canonical SMILES for [(3S,6Z,8R,9S,10Z,12S,13R,14S,15S)-9-acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl] acetate is CC(=O)O[C@H]1[C@@H](C)[C@H](C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)/C=C\[C@@H](C)[C@H](OC(C)=O)/C(C)=C\[C@@H]1C.
What is the InChIKey of [(3S,6Z,8R,9S,10Z,12S,13R,14S,15S)-9-acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl] acetate?
The InChIKey is PZHLTQDNBGDHKR-FLZVAEBXSA-N. The full InChI is InChI=1S/C30H41NO7/c1-18-14-15-27(34)31(8)26(17-25-12-10-9-11-13-25)30(35)36-22(5)21(4)29(38-24(7)33)20(3)16-19(2)28(18)37-23(6)32/h9-16,18,20-22,26,28-29H,17H2,1-8H3/b15-14-,19-16-/t18-,20+,21+,22+,26+,28+,29-/m1/s1.
What are the key properties of [(3S,6Z,8R,9S,10Z,12S,13R,14S,15S)-9-acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl] acetate?
[(3S,6Z,8R,9S,10Z,12S,13R,14S,15S)-9-acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl] acetate has a molecular weight of 527.66 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6Z,8R,9S,10Z,12S,13R,14S,15S)-9-acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl] acetate is sourced from PubChem (CID 169491497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).