(1R,2S,3S,4S,5S,6S,14S,17S,19R,21R,25R,26R,27R,34R)-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-5,19,26-trimethyl-13,20-dimethylidene-24,32,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;dodeca-2,4,6,8,10-pentayne

C53H68O11 — CID 160821441

IUPAC(1R,2S,3S,4S,5S,6S,14S,17S,19R,21R,25R,26R,27R,34R)-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-5,19,26-trimethyl-13,20-dimethylidene-24,32,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;dodeca-2,4,6,8,10-pentayne
SMILESC=C1CC2CCC(=O)C[C@@H]3O[C@H]4[C@@H](O)[C@H]5CC(CC(=O)C[C@H]6C(C[C@H]7O[C@@H](CC[C@@H]1O2)C[C@@H](C)C7=C)O[C@H](C[C@H](O)CO)[C@@H]6C)OC[C@@H]5O[C@H]4[C@H]3C.CC#CC#CC#CC#CC#CC
InChIInChI=1S/C41H62O11.C12H6/c1-20-10-29-8-9-33-21(2)11-28(48-33)7-6-25(43)14-35-24(5)40-41(51-35)39(46)32-16-30(47-19-38(32)52-40)12-26(44)13-31-23(4)34(15-27(45)18-42)50-37(31)17-36(49-29)22(20)3;1-3-5-7-9-11-12-10-8-6-4-2/h20,23-24,27-42,45-46H,2-3,6-19H2,1,4-5H3;1-2H3/t20-,23-,24+,27+,28?,29+,30?,31-,32+,33+,34-,35+,36-,37?,38+,39+,40+,41+;/m1./s1
InChIKeySFPIIKGPVZKOMZ-YWROHICWSA-N
MW881.12 g/mol
LogP5.07
Rot. Bonds3

About (1R,2S,3S,4S,5S,6S,14S,17S,19R,21R,25R,26R,27R,34R)-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-5,19,26-trimethyl-13,20-dimethylidene-24,32,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;dodeca-2,4,6,8,10-pentayne

(1R,2S,3S,4S,5S,6S,14S,17S,19R,21R,25R,26R,27R,34R)-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-5,19,26-trimethyl-13,20-dimethylidene-24,32,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;dodeca-2,4,6,8,10-pentayne (PubChem CID 160821441) has the molecular formula C53H68O11 and a molecular weight of 881.12 g/mol. Its IUPAC name is (1R,2S,3S,4S,5S,6S,14S,17S,19R,21R,25R,26R,27R,34R)-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-5,19,26-trimethyl-13,20-dimethylidene-24,32,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;dodeca-2,4,6,8,10-pentayne.

Molecular Properties

Compound Name(1R,2S,3S,4S,5S,6S,14S,17S,19R,21R,25R,26R,27R,34R)-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-5,19,26-trimethyl-13,20-dimethylidene-24,32,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;dodeca-2,4,6,8,10-pentayne
PubChem CID160821441
Molecular FormulaC53H68O11
Molecular Weight881.12 g/mol
Exact Mass880.48
IUPAC Name(1R,2S,3S,4S,5S,6S,14S,17S,19R,21R,25R,26R,27R,34R)-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-5,19,26-trimethyl-13,20-dimethylidene-24,32,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;dodeca-2,4,6,8,10-pentayne
SMILESC=C1CC2CCC(=O)C[C@@H]3O[C@H]4[C@@H](O)[C@H]5CC(CC(=O)C[C@H]6C(C[C@H]7O[C@@H](CC[C@@H]1O2)C[C@@H](C)C7=C)O[C@H](C[C@H](O)CO)[C@@H]6C)OC[C@@H]5O[C@H]4[C@H]3C.CC#CC#CC#CC#CC#CC
InChIInChI=1S/C41H62O11.C12H6/c1-20-10-29-8-9-33-21(2)11-28(48-33)7-6-25(43)14-35-24(5)40-41(51-35)39(46)32-16-30(47-19-38(32)52-40)12-26(44)13-31-23(4)34(15-27(45)18-42)50-37(31)17-36(49-29)22(20)3;1-3-5-7-9-11-12-10-8-6-4-2/h20,23-24,27-42,45-46H,2-3,6-19H2,1,4-5H3;1-2H3/t20-,23-,24+,27+,28?,29+,30?,31-,32+,33+,34-,35+,36-,37?,38+,39+,40+,41+;/m1./s1
InChIKeySFPIIKGPVZKOMZ-YWROHICWSA-N
XLogP5.07
TPSA150.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.12
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4S,5S,6S,14S,17S,19R,21R,25R,26R,27R,34R)-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-5,19,26-trimethyl-13,20-dimethylidene-24,32,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;dodeca-2,4,6,8,10-pentayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,5S,6S,14S,17S,19R,21R,25R,26R,27R,34R)-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-5,19,26-trimethyl-13,20-dimethylidene-24,32,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;dodeca-2,4,6,8,10-pentayne?
The IUPAC name of (1R,2S,3S,4S,5S,6S,14S,17S,19R,21R,25R,26R,27R,34R)-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-5,19,26-trimethyl-13,20-dimethylidene-24,32,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;dodeca-2,4,6,8,10-pentayne (CID 160821441) is (1R,2S,3S,4S,5S,6S,14S,17S,19R,21R,25R,26R,27R,34R)-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-5,19,26-trimethyl-13,20-dimethylidene-24,32,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;dodeca-2,4,6,8,10-pentayne.
What is the SMILES notation for (1R,2S,3S,4S,5S,6S,14S,17S,19R,21R,25R,26R,27R,34R)-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-5,19,26-trimethyl-13,20-dimethylidene-24,32,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;dodeca-2,4,6,8,10-pentayne?
The canonical SMILES for (1R,2S,3S,4S,5S,6S,14S,17S,19R,21R,25R,26R,27R,34R)-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-5,19,26-trimethyl-13,20-dimethylidene-24,32,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;dodeca-2,4,6,8,10-pentayne is C=C1CC2CCC(=O)C[C@@H]3O[C@H]4[C@@H](O)[C@H]5CC(CC(=O)C[C@H]6C(C[C@H]7O[C@@H](CC[C@@H]1O2)C[C@@H](C)C7=C)O[C@H](C[C@H](O)CO)[C@@H]6C)OC[C@@H]5O[C@H]4[C@H]3C.CC#CC#CC#CC#CC#CC.
What is the InChIKey of (1R,2S,3S,4S,5S,6S,14S,17S,19R,21R,25R,26R,27R,34R)-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-5,19,26-trimethyl-13,20-dimethylidene-24,32,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;dodeca-2,4,6,8,10-pentayne?
The InChIKey is SFPIIKGPVZKOMZ-YWROHICWSA-N. The full InChI is InChI=1S/C41H62O11.C12H6/c1-20-10-29-8-9-33-21(2)11-28(48-33)7-6-25(43)14-35-24(5)40-41(51-35)39(46)32-16-30(47-19-38(32)52-40)12-26(44)13-31-23(4)34(15-27(45)18-42)50-37(31)17-36(49-29)22(20)3;1-3-5-7-9-11-12-10-8-6-4-2/h20,23-24,27-42,45-46H,2-3,6-19H2,1,4-5H3;1-2H3/t20-,23-,24+,27+,28?,29+,30?,31-,32+,33+,34-,35+,36-,37?,38+,39+,40+,41+;/m1./s1.
What are the key properties of (1R,2S,3S,4S,5S,6S,14S,17S,19R,21R,25R,26R,27R,34R)-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-5,19,26-trimethyl-13,20-dimethylidene-24,32,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;dodeca-2,4,6,8,10-pentayne?
(1R,2S,3S,4S,5S,6S,14S,17S,19R,21R,25R,26R,27R,34R)-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-5,19,26-trimethyl-13,20-dimethylidene-24,32,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;dodeca-2,4,6,8,10-pentayne has a molecular weight of 881.12 g/mol, XLogP of 5.07, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,5S,6S,14S,17S,19R,21R,25R,26R,27R,34R)-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-5,19,26-trimethyl-13,20-dimethylidene-24,32,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;dodeca-2,4,6,8,10-pentayne is sourced from PubChem (CID 160821441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).