(1R,7S,10S,12R,14R,18R,19R,28S,31R)-18-(3-amino-2-hydroxypropyl)-19,33-dimethoxy-12-methyl-6,13-dimethylidene-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-22-one

About (1R,7S,10S,12R,14R,18R,19R,28S,31R)-18-(3-amino-2-hydroxypropyl)-19,33-dimethoxy-12-methyl-6,13-dimethylidene-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-22-one

(1R,7S,10S,12R,14R,18R,19R,28S,31R)-18-(3-amino-2-hydroxypropyl)-19,33-dimethoxy-12-methyl-6,13-dimethylidene-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-22-one (PubChem CID 89489136) has the molecular formula C41H63NO11 and a molecular weight of 745.95 g/mol. Its IUPAC name is (1R,7S,10S,12R,14R,18R,19R,28S,31R)-18-(3-amino-2-hydroxypropyl)-19,33-dimethoxy-12-methyl-6,13-dimethylidene-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-22-one.

Molecular Properties

Compound Name	(1R,7S,10S,12R,14R,18R,19R,28S,31R)-18-(3-amino-2-hydroxypropyl)-19,33-dimethoxy-12-methyl-6,13-dimethylidene-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-22-one
PubChem CID	89489136
Molecular Formula	C41H63NO11
Molecular Weight	745.95 g/mol
Exact Mass	745.44
IUPAC Name	(1R,7S,10S,12R,14R,18R,19R,28S,31R)-18-(3-amino-2-hydroxypropyl)-19,33-dimethoxy-12-methyl-6,13-dimethylidene-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-22-one
SMILES	C=C1CC2CC[C@]34CC(OC)C(O3)[C@H]3CC(O4)[C@H]4OC(CCC4O3)CC(=O)CC3C(C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](CC(O)CN)[C@@H]3OC
InChI	InChI=1S/C41H63NO11/c1-21-12-26-6-8-30-22(2)13-28(47-30)10-11-41-19-37(45-4)40(53-41)35-18-36(52-41)39-31(50-35)9-7-27(49-39)14-24(43)15-29-33(17-32(48-26)23(21)3)51-34(38(29)46-5)16-25(44)20-42/h21,25-40,44H,2-3,6-20,42H2,1,4-5H3/t21-,25?,26+,27?,28?,29?,30+,31?,32-,33?,34-,35-,36?,37?,38-,39+,40?,41-/m1/s1
InChIKey	NMYGKWZQCZHJOQ-VJENHCABSA-N
XLogP	4.08
TPSA	146.39 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	5
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.95
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,7S,10S,12R,14R,18R,19R,28S,31R)-18-(3-amino-2-hydroxypropyl)-19,33-dimethoxy-12-methyl-6,13-dimethylidene-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-22-one?

The IUPAC name of (1R,7S,10S,12R,14R,18R,19R,28S,31R)-18-(3-amino-2-hydroxypropyl)-19,33-dimethoxy-12-methyl-6,13-dimethylidene-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-22-one (CID 89489136) is (1R,7S,10S,12R,14R,18R,19R,28S,31R)-18-(3-amino-2-hydroxypropyl)-19,33-dimethoxy-12-methyl-6,13-dimethylidene-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-22-one.

What is the SMILES notation for (1R,7S,10S,12R,14R,18R,19R,28S,31R)-18-(3-amino-2-hydroxypropyl)-19,33-dimethoxy-12-methyl-6,13-dimethylidene-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-22-one?

The canonical SMILES for (1R,7S,10S,12R,14R,18R,19R,28S,31R)-18-(3-amino-2-hydroxypropyl)-19,33-dimethoxy-12-methyl-6,13-dimethylidene-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-22-one is C=C1CC2CC[C@]34CC(OC)C(O3)[C@H]3CC(O4)[C@H]4OC(CCC4O3)CC(=O)CC3C(C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](CC(O)CN)[C@@H]3OC.

What is the InChIKey of (1R,7S,10S,12R,14R,18R,19R,28S,31R)-18-(3-amino-2-hydroxypropyl)-19,33-dimethoxy-12-methyl-6,13-dimethylidene-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-22-one?

The InChIKey is NMYGKWZQCZHJOQ-VJENHCABSA-N. The full InChI is InChI=1S/C41H63NO11/c1-21-12-26-6-8-30-22(2)13-28(47-30)10-11-41-19-37(45-4)40(53-41)35-18-36(52-41)39-31(50-35)9-7-27(49-39)14-24(43)15-29-33(17-32(48-26)23(21)3)51-34(38(29)46-5)16-25(44)20-42/h21,25-40,44H,2-3,6-20,42H2,1,4-5H3/t21-,25?,26+,27?,28?,29?,30+,31?,32-,33?,34-,35-,36?,37?,38-,39+,40?,41-/m1/s1.

What are the key properties of (1R,7S,10S,12R,14R,18R,19R,28S,31R)-18-(3-amino-2-hydroxypropyl)-19,33-dimethoxy-12-methyl-6,13-dimethylidene-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-22-one?

(1R,7S,10S,12R,14R,18R,19R,28S,31R)-18-(3-amino-2-hydroxypropyl)-19,33-dimethoxy-12-methyl-6,13-dimethylidene-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-22-one has a molecular weight of 745.95 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S,10S,12R,14R,18R,19R,28S,31R)-18-(3-amino-2-hydroxypropyl)-19,33-dimethoxy-12-methyl-6,13-dimethylidene-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-22-one is sourced from PubChem (CID 89489136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).