(3S,9S,18S,20R,21R,31R,36S)-20-(2-hydroxy-3-nitropropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

C40H57NO13 — CID 130341394

About (3S,9S,18S,20R,21R,31R,36S)-20-(2-hydroxy-3-nitropropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

(3S,9S,18S,20R,21R,31R,36S)-20-(2-hydroxy-3-nitropropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one (PubChem CID 130341394) has the molecular formula C40H57NO13 and a molecular weight of 759.89 g/mol. Its IUPAC name is (3S,9S,18S,20R,21R,31R,36S)-20-(2-hydroxy-3-nitropropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one.

Molecular Properties

• Compound Name: (3S,9S,18S,20R,21R,31R,36S)-20-(2-hydroxy-3-nitropropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
• PubChem CID: 130341394
• Molecular Formula: C40H57NO13
• Molecular Weight: 759.89 g/mol
• Exact Mass: 759.38
• IUPAC Name: (3S,9S,18S,20R,21R,31R,36S)-20-(2-hydroxy-3-nitropropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
• SMILES: C=C1C(C)CC2CC[C@@H]3OC(CC[C@@]45CC6OC7C(O4)[C@H]4OC(CCC4O[C@H]7C6O5)CC(=O)CC4[C@H](CC1O2)O[C@H](CC(O)C[N+](=O)[O-])[C@@H]4OC)CC3=C
• InChI: InChI=1S/C40H57NO13/c1-19-11-24-5-7-28-20(2)12-26(47-28)9-10-40-17-33-36(53-40)37-38(52-33)39(54-40)35-29(51-37)8-6-25(49-35)13-22(42)14-27-31(16-30(48-24)21(19)3)50-32(34(27)46-4)15-23(43)18-41(44)45/h19,23-39,43H,2-3,5-18H2,1,4H3/t19?,23?,24?,25?,26?,27?,28-,29?,30?,31-,32+,33?,34+,35-,36?,37-,38?,39?,40-/m0/s1
• InChIKey: JOWMHIKTHOPIDB-ZBSHSXHPSA-N
• XLogP: 3.76
• TPSA: 163.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.89
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,20R,21R,31R,36S)-20-(2-hydroxy-3-nitropropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?

The IUPAC name of (3S,9S,18S,20R,21R,31R,36S)-20-(2-hydroxy-3-nitropropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one (CID 130341394) is (3S,9S,18S,20R,21R,31R,36S)-20-(2-hydroxy-3-nitropropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one.

What is the SMILES notation for (3S,9S,18S,20R,21R,31R,36S)-20-(2-hydroxy-3-nitropropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?

The canonical SMILES for (3S,9S,18S,20R,21R,31R,36S)-20-(2-hydroxy-3-nitropropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one is C=C1C(C)CC2CC[C@@H]3OC(CC[C@@]45CC6OC7C(O4)[C@H]4OC(CCC4O[C@H]7C6O5)CC(=O)CC4[C@H](CC1O2)O[C@H](CC(O)C[N+](=O)[O-])[C@@H]4OC)CC3=C.

What is the InChIKey of (3S,9S,18S,20R,21R,31R,36S)-20-(2-hydroxy-3-nitropropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?

The InChIKey is JOWMHIKTHOPIDB-ZBSHSXHPSA-N. The full InChI is InChI=1S/C40H57NO13/c1-19-11-24-5-7-28-20(2)12-26(47-28)9-10-40-17-33-36(53-40)37-38(52-33)39(54-40)35-29(51-37)8-6-25(49-35)13-22(42)14-27-31(16-30(48-24)21(19)3)50-32(34(27)46-4)15-23(43)18-41(44)45/h19,23-39,43H,2-3,5-18H2,1,4H3/t19?,23?,24?,25?,26?,27?,28-,29?,30?,31-,32+,33?,34+,35-,36?,37-,38?,39?,40-/m0/s1.

What are the key properties of (3S,9S,18S,20R,21R,31R,36S)-20-(2-hydroxy-3-nitropropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?

(3S,9S,18S,20R,21R,31R,36S)-20-(2-hydroxy-3-nitropropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one has a molecular weight of 759.89 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,20R,21R,31R,36S)-20-(2-hydroxy-3-nitropropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one is sourced from PubChem (CID 130341394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).