(1R,2S,3S,4S,5S,11S,17S,19R,23S,25R,26R,27S,34S)-25-[(2S)-2,3-dihydroxypropyl]-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;(1S,3S,6S,12S,14R,18S,20R,21R,22S,29S,32R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-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

C80H118O25 — CID 158912169

IUPAC(1R,2S,3S,4S,5S,11S,17S,19R,23S,25R,26R,27S,34S)-25-[(2S)-2,3-dihydroxypropyl]-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;(1S,3S,6S,12S,14R,18S,20R,21R,22S,29S,32R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-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
SMILESC=C1C[C@@H]2CCC(=O)CC3O[C@H]4[C@@H](O)[C@H]5OC(CC[C@@H]5O[C@H]4[C@H]3O)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CO)O[C@H]3CC3O[C@@H](CCC1O2)C[C@@H](C)C3=C.C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6C(O[C@H]7CCC(CC(=O)C[C@@H]8[C@@H](OC)[C@@H](C[C@H](O)CO)O[C@H]8CC8O[C@@H](CCC1O2)C[C@@H](C)C8=C)OC7[C@@H]6O3)[C@@H]5O4
InChIInChI=1S/C40H60O13.C40H58O12/c1-19-11-26-7-9-29-20(2)12-25(48-29)6-5-22(42)15-33-35(45)39-40(53-33)36(46)38-30(52-39)10-8-27(50-38)13-23(43)14-28-32(17-31(49-26)21(19)3)51-34(37(28)47-4)16-24(44)18-41;1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,24-41,44-46H,2-3,5-18H2,1,4H3;19,23-39,41,43H,2-3,5-18H2,1,4H3/t19-,24+,25+,26+,27?,28+,29?,30+,31?,32+,33?,34-,35+,36+,37-,38+,39+,40+;19-,23+,24+,25?,26+,27+,28?,29+,30?,31+,32-,33+,34-,35?,36-,37?,38-,39+,40+/m11/s1
InChIKeyJGUBWIPECTUGRN-HNAVCIGLSA-N
MW1479.80 g/mol
LogP5.74
Rot. Bonds8

About (1R,2S,3S,4S,5S,11S,17S,19R,23S,25R,26R,27S,34S)-25-[(2S)-2,3-dihydroxypropyl]-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;(1S,3S,6S,12S,14R,18S,20R,21R,22S,29S,32R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-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

(1R,2S,3S,4S,5S,11S,17S,19R,23S,25R,26R,27S,34S)-25-[(2S)-2,3-dihydroxypropyl]-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;(1S,3S,6S,12S,14R,18S,20R,21R,22S,29S,32R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-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 158912169) has the molecular formula C80H118O25 and a molecular weight of 1479.80 g/mol. Its IUPAC name is (1R,2S,3S,4S,5S,11S,17S,19R,23S,25R,26R,27S,34S)-25-[(2S)-2,3-dihydroxypropyl]-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;(1S,3S,6S,12S,14R,18S,20R,21R,22S,29S,32R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-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(1R,2S,3S,4S,5S,11S,17S,19R,23S,25R,26R,27S,34S)-25-[(2S)-2,3-dihydroxypropyl]-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;(1S,3S,6S,12S,14R,18S,20R,21R,22S,29S,32R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-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 CID158912169
Molecular FormulaC80H118O25
Molecular Weight1479.80 g/mol
Exact Mass1478.80
IUPAC Name(1R,2S,3S,4S,5S,11S,17S,19R,23S,25R,26R,27S,34S)-25-[(2S)-2,3-dihydroxypropyl]-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;(1S,3S,6S,12S,14R,18S,20R,21R,22S,29S,32R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-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
SMILESC=C1C[C@@H]2CCC(=O)CC3O[C@H]4[C@@H](O)[C@H]5OC(CC[C@@H]5O[C@H]4[C@H]3O)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CO)O[C@H]3CC3O[C@@H](CCC1O2)C[C@@H](C)C3=C.C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6C(O[C@H]7CCC(CC(=O)C[C@@H]8[C@@H](OC)[C@@H](C[C@H](O)CO)O[C@H]8CC8O[C@@H](CCC1O2)C[C@@H](C)C8=C)OC7[C@@H]6O3)[C@@H]5O4
InChIInChI=1S/C40H60O13.C40H58O12/c1-19-11-26-7-9-29-20(2)12-25(48-29)6-5-22(42)15-33-35(45)39-40(53-33)36(46)38-30(52-39)10-8-27(50-38)13-23(43)14-28-32(17-31(49-26)21(19)3)51-34(37(28)47-4)16-24(44)18-41;1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,24-41,44-46H,2-3,5-18H2,1,4H3;19,23-39,41,43H,2-3,5-18H2,1,4H3/t19-,24+,25+,26+,27?,28+,29?,30+,31?,32+,33?,34-,35+,36+,37-,38+,39+,40+;19-,23+,24+,25?,26+,27+,28?,29+,30?,31+,32-,33+,34-,35?,36-,37?,38-,39+,40+/m11/s1
InChIKeyJGUBWIPECTUGRN-HNAVCIGLSA-N
XLogP5.74
TPSA320.27 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds8
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001479.80
LogP ≤ 55.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4S,5S,11S,17S,19R,23S,25R,26R,27S,34S)-25-[(2S)-2,3-dihydroxypropyl]-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;(1S,3S,6S,12S,14R,18S,20R,21R,22S,29S,32R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,5S,11S,17S,19R,23S,25R,26R,27S,34S)-25-[(2S)-2,3-dihydroxypropyl]-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;(1S,3S,6S,12S,14R,18S,20R,21R,22S,29S,32R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-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 (1R,2S,3S,4S,5S,11S,17S,19R,23S,25R,26R,27S,34S)-25-[(2S)-2,3-dihydroxypropyl]-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;(1S,3S,6S,12S,14R,18S,20R,21R,22S,29S,32R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-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 158912169) is (1R,2S,3S,4S,5S,11S,17S,19R,23S,25R,26R,27S,34S)-25-[(2S)-2,3-dihydroxypropyl]-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;(1S,3S,6S,12S,14R,18S,20R,21R,22S,29S,32R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-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 (1R,2S,3S,4S,5S,11S,17S,19R,23S,25R,26R,27S,34S)-25-[(2S)-2,3-dihydroxypropyl]-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;(1S,3S,6S,12S,14R,18S,20R,21R,22S,29S,32R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-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 (1R,2S,3S,4S,5S,11S,17S,19R,23S,25R,26R,27S,34S)-25-[(2S)-2,3-dihydroxypropyl]-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;(1S,3S,6S,12S,14R,18S,20R,21R,22S,29S,32R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-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@@H]2CCC(=O)CC3O[C@H]4[C@@H](O)[C@H]5OC(CC[C@@H]5O[C@H]4[C@H]3O)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CO)O[C@H]3CC3O[C@@H](CCC1O2)C[C@@H](C)C3=C.C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6C(O[C@H]7CCC(CC(=O)C[C@@H]8[C@@H](OC)[C@@H](C[C@H](O)CO)O[C@H]8CC8O[C@@H](CCC1O2)C[C@@H](C)C8=C)OC7[C@@H]6O3)[C@@H]5O4.
What is the InChIKey of (1R,2S,3S,4S,5S,11S,17S,19R,23S,25R,26R,27S,34S)-25-[(2S)-2,3-dihydroxypropyl]-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;(1S,3S,6S,12S,14R,18S,20R,21R,22S,29S,32R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-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 JGUBWIPECTUGRN-HNAVCIGLSA-N. The full InChI is InChI=1S/C40H60O13.C40H58O12/c1-19-11-26-7-9-29-20(2)12-25(48-29)6-5-22(42)15-33-35(45)39-40(53-33)36(46)38-30(52-39)10-8-27(50-38)13-23(43)14-28-32(17-31(49-26)21(19)3)51-34(37(28)47-4)16-24(44)18-41;1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,24-41,44-46H,2-3,5-18H2,1,4H3;19,23-39,41,43H,2-3,5-18H2,1,4H3/t19-,24+,25+,26+,27?,28+,29?,30+,31?,32+,33?,34-,35+,36+,37-,38+,39+,40+;19-,23+,24+,25?,26+,27+,28?,29+,30?,31+,32-,33+,34-,35?,36-,37?,38-,39+,40+/m11/s1.
What are the key properties of (1R,2S,3S,4S,5S,11S,17S,19R,23S,25R,26R,27S,34S)-25-[(2S)-2,3-dihydroxypropyl]-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;(1S,3S,6S,12S,14R,18S,20R,21R,22S,29S,32R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-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?
(1R,2S,3S,4S,5S,11S,17S,19R,23S,25R,26R,27S,34S)-25-[(2S)-2,3-dihydroxypropyl]-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;(1S,3S,6S,12S,14R,18S,20R,21R,22S,29S,32R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-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 1479.80 g/mol, XLogP of 5.74, 8 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,5S,11S,17S,19R,23S,25R,26R,27S,34S)-25-[(2S)-2,3-dihydroxypropyl]-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;(1S,3S,6S,12S,14R,18S,20R,21R,22S,29S,32R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-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 158912169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).