[(1S,2S,5S,6R,9S,14R,15S,17R)-1,2,6,21,22-pentamethyl-28-oxo-18,25,27-triazaheptacyclo[15.10.1.02,15.05,14.06,11.018,26.019,24]octacosa-11,19(24),20,22,25-pentaen-9-yl] acetate

C32H41N3O3 — CID 155546761

IUPAC[(1S,2S,5S,6R,9S,14R,15S,17R)-1,2,6,21,22-pentamethyl-28-oxo-18,25,27-triazaheptacyclo[15.10.1.02,15.05,14.06,11.018,26.019,24]octacosa-11,19(24),20,22,25-pentaen-9-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3C(=O)[C@@]2(C)Nc2nc4cc(C)c(C)cc4n23)C1
InChIInChI=1S/C32H41N3O3/c1-17-13-25-26(14-18(17)2)35-27-16-24-22-8-7-20-15-21(38-19(3)36)9-11-30(20,4)23(22)10-12-31(24,5)32(6,28(27)37)34-29(35)33-25/h7,13-14,21-24,27H,8-12,15-16H2,1-6H3,(H,33,34)/t21-,22+,23-,24-,27+,30-,31-,32+/m0/s1
InChIKeyZIUWUNMZNMAVJO-GWLOCUASSA-N
MW515.70 g/mol
LogP6.45
Rot. Bonds1

About [(1S,2S,5S,6R,9S,14R,15S,17R)-1,2,6,21,22-pentamethyl-28-oxo-18,25,27-triazaheptacyclo[15.10.1.02,15.05,14.06,11.018,26.019,24]octacosa-11,19(24),20,22,25-pentaen-9-yl] acetate

[(1S,2S,5S,6R,9S,14R,15S,17R)-1,2,6,21,22-pentamethyl-28-oxo-18,25,27-triazaheptacyclo[15.10.1.02,15.05,14.06,11.018,26.019,24]octacosa-11,19(24),20,22,25-pentaen-9-yl] acetate (PubChem CID 155546761) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is [(1S,2S,5S,6R,9S,14R,15S,17R)-1,2,6,21,22-pentamethyl-28-oxo-18,25,27-triazaheptacyclo[15.10.1.02,15.05,14.06,11.018,26.019,24]octacosa-11,19(24),20,22,25-pentaen-9-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5S,6R,9S,14R,15S,17R)-1,2,6,21,22-pentamethyl-28-oxo-18,25,27-triazaheptacyclo[15.10.1.02,15.05,14.06,11.018,26.019,24]octacosa-11,19(24),20,22,25-pentaen-9-yl] acetate
PubChem CID155546761
Molecular FormulaC32H41N3O3
Molecular Weight515.70 g/mol
Exact Mass515.31
IUPAC Name[(1S,2S,5S,6R,9S,14R,15S,17R)-1,2,6,21,22-pentamethyl-28-oxo-18,25,27-triazaheptacyclo[15.10.1.02,15.05,14.06,11.018,26.019,24]octacosa-11,19(24),20,22,25-pentaen-9-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3C(=O)[C@@]2(C)Nc2nc4cc(C)c(C)cc4n23)C1
InChIInChI=1S/C32H41N3O3/c1-17-13-25-26(14-18(17)2)35-27-16-24-22-8-7-20-15-21(38-19(3)36)9-11-30(20,4)23(22)10-12-31(24,5)32(6,28(27)37)34-29(35)33-25/h7,13-14,21-24,27H,8-12,15-16H2,1-6H3,(H,33,34)/t21-,22+,23-,24-,27+,30-,31-,32+/m0/s1
InChIKeyZIUWUNMZNMAVJO-GWLOCUASSA-N
XLogP6.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,6R,9S,14R,15S,17R)-1,2,6,21,22-pentamethyl-28-oxo-18,25,27-triazaheptacyclo[15.10.1.02,15.05,14.06,11.018,26.019,24]octacosa-11,19(24),20,22,25-pentaen-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6R,9S,14R,15S,17R)-1,2,6,21,22-pentamethyl-28-oxo-18,25,27-triazaheptacyclo[15.10.1.02,15.05,14.06,11.018,26.019,24]octacosa-11,19(24),20,22,25-pentaen-9-yl] acetate?
The IUPAC name of [(1S,2S,5S,6R,9S,14R,15S,17R)-1,2,6,21,22-pentamethyl-28-oxo-18,25,27-triazaheptacyclo[15.10.1.02,15.05,14.06,11.018,26.019,24]octacosa-11,19(24),20,22,25-pentaen-9-yl] acetate (CID 155546761) is [(1S,2S,5S,6R,9S,14R,15S,17R)-1,2,6,21,22-pentamethyl-28-oxo-18,25,27-triazaheptacyclo[15.10.1.02,15.05,14.06,11.018,26.019,24]octacosa-11,19(24),20,22,25-pentaen-9-yl] acetate.
What is the SMILES notation for [(1S,2S,5S,6R,9S,14R,15S,17R)-1,2,6,21,22-pentamethyl-28-oxo-18,25,27-triazaheptacyclo[15.10.1.02,15.05,14.06,11.018,26.019,24]octacosa-11,19(24),20,22,25-pentaen-9-yl] acetate?
The canonical SMILES for [(1S,2S,5S,6R,9S,14R,15S,17R)-1,2,6,21,22-pentamethyl-28-oxo-18,25,27-triazaheptacyclo[15.10.1.02,15.05,14.06,11.018,26.019,24]octacosa-11,19(24),20,22,25-pentaen-9-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3C(=O)[C@@]2(C)Nc2nc4cc(C)c(C)cc4n23)C1.
What is the InChIKey of [(1S,2S,5S,6R,9S,14R,15S,17R)-1,2,6,21,22-pentamethyl-28-oxo-18,25,27-triazaheptacyclo[15.10.1.02,15.05,14.06,11.018,26.019,24]octacosa-11,19(24),20,22,25-pentaen-9-yl] acetate?
The InChIKey is ZIUWUNMZNMAVJO-GWLOCUASSA-N. The full InChI is InChI=1S/C32H41N3O3/c1-17-13-25-26(14-18(17)2)35-27-16-24-22-8-7-20-15-21(38-19(3)36)9-11-30(20,4)23(22)10-12-31(24,5)32(6,28(27)37)34-29(35)33-25/h7,13-14,21-24,27H,8-12,15-16H2,1-6H3,(H,33,34)/t21-,22+,23-,24-,27+,30-,31-,32+/m0/s1.
What are the key properties of [(1S,2S,5S,6R,9S,14R,15S,17R)-1,2,6,21,22-pentamethyl-28-oxo-18,25,27-triazaheptacyclo[15.10.1.02,15.05,14.06,11.018,26.019,24]octacosa-11,19(24),20,22,25-pentaen-9-yl] acetate?
[(1S,2S,5S,6R,9S,14R,15S,17R)-1,2,6,21,22-pentamethyl-28-oxo-18,25,27-triazaheptacyclo[15.10.1.02,15.05,14.06,11.018,26.019,24]octacosa-11,19(24),20,22,25-pentaen-9-yl] acetate has a molecular weight of 515.70 g/mol, XLogP of 6.45, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6R,9S,14R,15S,17R)-1,2,6,21,22-pentamethyl-28-oxo-18,25,27-triazaheptacyclo[15.10.1.02,15.05,14.06,11.018,26.019,24]octacosa-11,19(24),20,22,25-pentaen-9-yl] acetate is sourced from PubChem (CID 155546761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).