(1S,3R,5R,6R,7R,9R,11R,12S,13S,15S,16R,17S,18S,19R,22R,23R,24S,25R,26R,29R,31R,32R,36R,37R)-32,37-diacetamido-31-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-6,12,16,17,18,23,24,25,36-nonahydroxy-5,11-bis(hydroxymethyl)-2,4,8,10,14,21,28,30,34,35-decaoxahexacyclo[27.3.1.13,7.19,13.115,19.122,26]heptatriacontane-29-carboxylic acid

C41H64N2O30 — CID 156616237

About (1S,3R,5R,6R,7R,9R,11R,12S,13S,15S,16R,17S,18S,19R,22R,23R,24S,25R,26R,29R,31R,32R,36R,37R)-32,37-diacetamido-31-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-6,12,16,17,18,23,24,25,36-nonahydroxy-5,11-bis(hydroxymethyl)-2,4,8,10,14,21,28,30,34,35-decaoxahexacyclo[27.3.1.13,7.19,13.115,19.122,26]heptatriacontane-29-carboxylic acid

(1S,3R,5R,6R,7R,9R,11R,12S,13S,15S,16R,17S,18S,19R,22R,23R,24S,25R,26R,29R,31R,32R,36R,37R)-32,37-diacetamido-31-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-6,12,16,17,18,23,24,25,36-nonahydroxy-5,11-bis(hydroxymethyl)-2,4,8,10,14,21,28,30,34,35-decaoxahexacyclo[27.3.1.13,7.19,13.115,19.122,26]heptatriacontane-29-carboxylic acid (PubChem CID 156616237) has the molecular formula C41H64N2O30 and a molecular weight of 1064.95 g/mol. Its IUPAC name is (1S,3R,5R,6R,7R,9R,11R,12S,13S,15S,16R,17S,18S,19R,22R,23R,24S,25R,26R,29R,31R,32R,36R,37R)-32,37-diacetamido-31-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-6,12,16,17,18,23,24,25,36-nonahydroxy-5,11-bis(hydroxymethyl)-2,4,8,10,14,21,28,30,34,35-decaoxahexacyclo[27.3.1.13,7.19,13.115,19.122,26]heptatriacontane-29-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3R,5R,6R,7R,9R,11R,12S,13S,15S,16R,17S,18S,19R,22R,23R,24S,25R,26R,29R,31R,32R,36R,37R)-32,37-diacetamido-31-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-6,12,16,17,18,23,24,25,36-nonahydroxy-5,11-bis(hydroxymethyl)-2,4,8,10,14,21,28,30,34,35-decaoxahexacyclo[27.3.1.13,7.19,13.115,19.122,26]heptatriacontane-29-carboxylic acid
• PubChem CID: 156616237
• Molecular Formula: C41H64N2O30
• Molecular Weight: 1064.95 g/mol
• Exact Mass: 1064.35
• IUPAC Name: (1S,3R,5R,6R,7R,9R,11R,12S,13S,15S,16R,17S,18S,19R,22R,23R,24S,25R,26R,29R,31R,32R,36R,37R)-32,37-diacetamido-31-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-6,12,16,17,18,23,24,25,36-nonahydroxy-5,11-bis(hydroxymethyl)-2,4,8,10,14,21,28,30,34,35-decaoxahexacyclo[27.3.1.13,7.19,13.115,19.122,26]heptatriacontane-29-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@@H]2O[C@H]3C[C@@](C(=O)O)(OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]1[C@@H](O)[C@@H](CO)O2)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@H]4O)O[C@@H]([C@H](OC(C)=O)[C@H](O)COC(C)=O)[C@@H]3NC(C)=O
• InChI: InChI=1S/C41H64N2O30/c1-11(46)42-21-16-5-41(40(60)61,73-34(21)32(65-14(4)49)15(50)8-62-13(3)48)64-10-20-24(52)27(55)29(57)37(69-20)63-9-19-23(51)28(56)30(58)38(70-19)72-35-26(54)18(7-45)68-39(31(35)59)71-33-22(43-12(2)47)36(66-16)67-17(6-44)25(33)53/h15-39,44-45,50-59H,5-10H2,1-4H3,(H,42,46)(H,43,47)(H,60,61)/t15-,16+,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-,35+,36-,37-,38+,39+,41-/m1/s1
• InChIKey: PMCWNLBMWKWPFU-PCJXDROFSA-N
• XLogP: -10.24
• TPSA: 483.16 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 29
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.95
LogP ≤ 5	-10.24
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,6R,7R,9R,11R,12S,13S,15S,16R,17S,18S,19R,22R,23R,24S,25R,26R,29R,31R,32R,36R,37R)-32,37-diacetamido-31-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-6,12,16,17,18,23,24,25,36-nonahydroxy-5,11-bis(hydroxymethyl)-2,4,8,10,14,21,28,30,34,35-decaoxahexacyclo[27.3.1.13,7.19,13.115,19.122,26]heptatriacontane-29-carboxylic acid?

The IUPAC name of (1S,3R,5R,6R,7R,9R,11R,12S,13S,15S,16R,17S,18S,19R,22R,23R,24S,25R,26R,29R,31R,32R,36R,37R)-32,37-diacetamido-31-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-6,12,16,17,18,23,24,25,36-nonahydroxy-5,11-bis(hydroxymethyl)-2,4,8,10,14,21,28,30,34,35-decaoxahexacyclo[27.3.1.13,7.19,13.115,19.122,26]heptatriacontane-29-carboxylic acid (CID 156616237) is (1S,3R,5R,6R,7R,9R,11R,12S,13S,15S,16R,17S,18S,19R,22R,23R,24S,25R,26R,29R,31R,32R,36R,37R)-32,37-diacetamido-31-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-6,12,16,17,18,23,24,25,36-nonahydroxy-5,11-bis(hydroxymethyl)-2,4,8,10,14,21,28,30,34,35-decaoxahexacyclo[27.3.1.13,7.19,13.115,19.122,26]heptatriacontane-29-carboxylic acid.

What is the SMILES notation for (1S,3R,5R,6R,7R,9R,11R,12S,13S,15S,16R,17S,18S,19R,22R,23R,24S,25R,26R,29R,31R,32R,36R,37R)-32,37-diacetamido-31-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-6,12,16,17,18,23,24,25,36-nonahydroxy-5,11-bis(hydroxymethyl)-2,4,8,10,14,21,28,30,34,35-decaoxahexacyclo[27.3.1.13,7.19,13.115,19.122,26]heptatriacontane-29-carboxylic acid?

The canonical SMILES for (1S,3R,5R,6R,7R,9R,11R,12S,13S,15S,16R,17S,18S,19R,22R,23R,24S,25R,26R,29R,31R,32R,36R,37R)-32,37-diacetamido-31-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-6,12,16,17,18,23,24,25,36-nonahydroxy-5,11-bis(hydroxymethyl)-2,4,8,10,14,21,28,30,34,35-decaoxahexacyclo[27.3.1.13,7.19,13.115,19.122,26]heptatriacontane-29-carboxylic acid is CC(=O)N[C@H]1[C@@H]2O[C@H]3C[C@@](C(=O)O)(OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]1[C@@H](O)[C@@H](CO)O2)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@H]4O)O[C@@H]([C@H](OC(C)=O)[C@H](O)COC(C)=O)[C@@H]3NC(C)=O.

What is the InChIKey of (1S,3R,5R,6R,7R,9R,11R,12S,13S,15S,16R,17S,18S,19R,22R,23R,24S,25R,26R,29R,31R,32R,36R,37R)-32,37-diacetamido-31-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-6,12,16,17,18,23,24,25,36-nonahydroxy-5,11-bis(hydroxymethyl)-2,4,8,10,14,21,28,30,34,35-decaoxahexacyclo[27.3.1.13,7.19,13.115,19.122,26]heptatriacontane-29-carboxylic acid?

The InChIKey is PMCWNLBMWKWPFU-PCJXDROFSA-N. The full InChI is InChI=1S/C41H64N2O30/c1-11(46)42-21-16-5-41(40(60)61,73-34(21)32(65-14(4)49)15(50)8-62-13(3)48)64-10-20-24(52)27(55)29(57)37(69-20)63-9-19-23(51)28(56)30(58)38(70-19)72-35-26(54)18(7-45)68-39(31(35)59)71-33-22(43-12(2)47)36(66-16)67-17(6-44)25(33)53/h15-39,44-45,50-59H,5-10H2,1-4H3,(H,42,46)(H,43,47)(H,60,61)/t15-,16+,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-,35+,36-,37-,38+,39+,41-/m1/s1.

What are the key properties of (1S,3R,5R,6R,7R,9R,11R,12S,13S,15S,16R,17S,18S,19R,22R,23R,24S,25R,26R,29R,31R,32R,36R,37R)-32,37-diacetamido-31-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-6,12,16,17,18,23,24,25,36-nonahydroxy-5,11-bis(hydroxymethyl)-2,4,8,10,14,21,28,30,34,35-decaoxahexacyclo[27.3.1.13,7.19,13.115,19.122,26]heptatriacontane-29-carboxylic acid?

(1S,3R,5R,6R,7R,9R,11R,12S,13S,15S,16R,17S,18S,19R,22R,23R,24S,25R,26R,29R,31R,32R,36R,37R)-32,37-diacetamido-31-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-6,12,16,17,18,23,24,25,36-nonahydroxy-5,11-bis(hydroxymethyl)-2,4,8,10,14,21,28,30,34,35-decaoxahexacyclo[27.3.1.13,7.19,13.115,19.122,26]heptatriacontane-29-carboxylic acid has a molecular weight of 1064.95 g/mol, XLogP of -10.24, 10 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5R,6R,7R,9R,11R,12S,13S,15S,16R,17S,18S,19R,22R,23R,24S,25R,26R,29R,31R,32R,36R,37R)-32,37-diacetamido-31-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-6,12,16,17,18,23,24,25,36-nonahydroxy-5,11-bis(hydroxymethyl)-2,4,8,10,14,21,28,30,34,35-decaoxahexacyclo[27.3.1.13,7.19,13.115,19.122,26]heptatriacontane-29-carboxylic acid is sourced from PubChem (CID 156616237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).