(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[[(2S)-4-(2-methylprop-2-enyl)morpholin-2-yl]methyl]-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

C46H67NO11 — CID 25229083

IUPAC(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[[(2S)-4-(2-methylprop-2-enyl)morpholin-2-yl]methyl]-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
SMILESC=C(C)CN1CCO[C@@H](C[C@H]2O[C@H]3C[C@H]4O[C@@H](CC[C@@H]5O[C@@H](CC[C@@]67C[C@H]8O[C@H]9[C@@H](O6)[C@H]6O[C@H](CC[C@@H]6O[C@H]9[C@H]8O7)CC(=O)C[C@@H]3[C@H]2OC)CC5=C)C[C@@H](C)C4=C)C1
InChIInChI=1S/C46H67NO11/c1-24(2)22-47-13-14-50-32(23-47)19-38-40(49-6)33-18-28(48)17-30-8-10-35-41(53-30)45-44-43(55-35)42-39(56-44)21-46(57-42,58-45)12-11-31-16-26(4)34(51-31)9-7-29-15-25(3)27(5)36(52-29)20-37(33)54-38/h25,29-45H,1,4-5,7-23H2,2-3,6H3/t25-,29+,30-,31+,32+,33+,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44-,45+,46+/m1/s1
InChIKeyJBFLNPIQVUSWKG-BVBWJHDNSA-N
MW810.04 g/mol
LogP5.40
Rot. Bonds5

About (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[[(2S)-4-(2-methylprop-2-enyl)morpholin-2-yl]methyl]-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

(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[[(2S)-4-(2-methylprop-2-enyl)morpholin-2-yl]methyl]-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 25229083) has the molecular formula C46H67NO11 and a molecular weight of 810.04 g/mol. Its IUPAC name is (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[[(2S)-4-(2-methylprop-2-enyl)morpholin-2-yl]methyl]-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(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[[(2S)-4-(2-methylprop-2-enyl)morpholin-2-yl]methyl]-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 CID25229083
Molecular FormulaC46H67NO11
Molecular Weight810.04 g/mol
Exact Mass809.47
IUPAC Name(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[[(2S)-4-(2-methylprop-2-enyl)morpholin-2-yl]methyl]-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
SMILESC=C(C)CN1CCO[C@@H](C[C@H]2O[C@H]3C[C@H]4O[C@@H](CC[C@@H]5O[C@@H](CC[C@@]67C[C@H]8O[C@H]9[C@@H](O6)[C@H]6O[C@H](CC[C@@H]6O[C@H]9[C@H]8O7)CC(=O)C[C@@H]3[C@H]2OC)CC5=C)C[C@@H](C)C4=C)C1
InChIInChI=1S/C46H67NO11/c1-24(2)22-47-13-14-50-32(23-47)19-38-40(49-6)33-18-28(48)17-30-8-10-35-41(53-30)45-44-43(55-35)42-39(56-44)21-46(57-42,58-45)12-11-31-16-26(4)34(51-31)9-7-29-15-25(3)27(5)36(52-29)20-37(33)54-38/h25,29-45H,1,4-5,7-23H2,2-3,6H3/t25-,29+,30-,31+,32+,33+,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44-,45+,46+/m1/s1
InChIKeyJBFLNPIQVUSWKG-BVBWJHDNSA-N
XLogP5.40
TPSA112.61 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.04
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[[(2S)-4-(2-methylprop-2-enyl)morpholin-2-yl]methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[[(2S)-4-(2-methylprop-2-enyl)morpholin-2-yl]methyl]-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 (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[[(2S)-4-(2-methylprop-2-enyl)morpholin-2-yl]methyl]-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 25229083) is (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[[(2S)-4-(2-methylprop-2-enyl)morpholin-2-yl]methyl]-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 (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[[(2S)-4-(2-methylprop-2-enyl)morpholin-2-yl]methyl]-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 (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[[(2S)-4-(2-methylprop-2-enyl)morpholin-2-yl]methyl]-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=C(C)CN1CCO[C@@H](C[C@H]2O[C@H]3C[C@H]4O[C@@H](CC[C@@H]5O[C@@H](CC[C@@]67C[C@H]8O[C@H]9[C@@H](O6)[C@H]6O[C@H](CC[C@@H]6O[C@H]9[C@H]8O7)CC(=O)C[C@@H]3[C@H]2OC)CC5=C)C[C@@H](C)C4=C)C1.
What is the InChIKey of (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[[(2S)-4-(2-methylprop-2-enyl)morpholin-2-yl]methyl]-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 JBFLNPIQVUSWKG-BVBWJHDNSA-N. The full InChI is InChI=1S/C46H67NO11/c1-24(2)22-47-13-14-50-32(23-47)19-38-40(49-6)33-18-28(48)17-30-8-10-35-41(53-30)45-44-43(55-35)42-39(56-44)21-46(57-42,58-45)12-11-31-16-26(4)34(51-31)9-7-29-15-25(3)27(5)36(52-29)20-37(33)54-38/h25,29-45H,1,4-5,7-23H2,2-3,6H3/t25-,29+,30-,31+,32+,33+,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44-,45+,46+/m1/s1.
What are the key properties of (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[[(2S)-4-(2-methylprop-2-enyl)morpholin-2-yl]methyl]-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?
(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[[(2S)-4-(2-methylprop-2-enyl)morpholin-2-yl]methyl]-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 810.04 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[[(2S)-4-(2-methylprop-2-enyl)morpholin-2-yl]methyl]-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 25229083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).