sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(dodecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate

C33H61NaO12S — CID 45272737

IUPACsodium [(2S,3S,4S,5R,6R)-6-[1,3-di(dodecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
SMILESCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)O[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C33H62O12S.Na/c1-3-5-7-9-11-13-15-17-19-21-28(34)42-23-26(24-43-29(35)22-20-18-16-14-12-10-8-6-4-2)44-33-32(38)31(37)30(36)27(45-33)25-46(39,40)41;/h26-27,30-33,36-38H,3-25H2,1-2H3,(H,39,40,41);/q;+1/p-1/t27-,30-,31+,32-,33-;/m1./s1
InChIKeyRFLMSVWFAMSWHU-XVBBCAPRSA-M
MW704.90 g/mol
LogP1.66
Rot. Bonds28

About sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(dodecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate

sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(dodecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate (PubChem CID 45272737) has the molecular formula C33H61NaO12S and a molecular weight of 704.90 g/mol. Its IUPAC name is sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(dodecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate.

Molecular Properties

Compound Namesodium [(2S,3S,4S,5R,6R)-6-[1,3-di(dodecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
PubChem CID45272737
Molecular FormulaC33H61NaO12S
Molecular Weight704.90 g/mol
Exact Mass704.38
IUPAC Namesodium [(2S,3S,4S,5R,6R)-6-[1,3-di(dodecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
SMILESCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)O[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C33H62O12S.Na/c1-3-5-7-9-11-13-15-17-19-21-28(34)42-23-26(24-43-29(35)22-20-18-16-14-12-10-8-6-4-2)44-33-32(38)31(37)30(36)27(45-33)25-46(39,40)41;/h26-27,30-33,36-38H,3-25H2,1-2H3,(H,39,40,41);/q;+1/p-1/t27-,30-,31+,32-,33-;/m1./s1
InChIKeyRFLMSVWFAMSWHU-XVBBCAPRSA-M
XLogP1.66
TPSA188.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.90
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(dodecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?
The IUPAC name of sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(dodecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate (CID 45272737) is sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(dodecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate.
What is the SMILES notation for sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(dodecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?
The canonical SMILES for sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(dodecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate is CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)O[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+].
What is the InChIKey of sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(dodecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?
The InChIKey is RFLMSVWFAMSWHU-XVBBCAPRSA-M. The full InChI is InChI=1S/C33H62O12S.Na/c1-3-5-7-9-11-13-15-17-19-21-28(34)42-23-26(24-43-29(35)22-20-18-16-14-12-10-8-6-4-2)44-33-32(38)31(37)30(36)27(45-33)25-46(39,40)41;/h26-27,30-33,36-38H,3-25H2,1-2H3,(H,39,40,41);/q;+1/p-1/t27-,30-,31+,32-,33-;/m1./s1.
What are the key properties of sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(dodecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?
sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(dodecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate has a molecular weight of 704.90 g/mol, XLogP of 1.66, 28 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(dodecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate is sourced from PubChem (CID 45272737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).