(2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-3,6,6-trimethyl-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-2-methyl-3-sulfooxy-3,4-dihydropyran-6-carboxylic acid

C18H31NO18S3 — CID 58980602

About (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-3,6,6-trimethyl-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-2-methyl-3-sulfooxy-3,4-dihydropyran-6-carboxylic acid

(2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-3,6,6-trimethyl-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-2-methyl-3-sulfooxy-3,4-dihydropyran-6-carboxylic acid (PubChem CID 58980602) has the molecular formula C18H31NO18S3 and a molecular weight of 645.64 g/mol. Its IUPAC name is (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-3,6,6-trimethyl-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-2-methyl-3-sulfooxy-3,4-dihydropyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-3,6,6-trimethyl-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-2-methyl-3-sulfooxy-3,4-dihydropyran-6-carboxylic acid
• PubChem CID: 58980602
• Molecular Formula: C18H31NO18S3
• Molecular Weight: 645.64 g/mol
• Exact Mass: 645.07
• IUPAC Name: (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-3,6,6-trimethyl-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-2-methyl-3-sulfooxy-3,4-dihydropyran-6-carboxylic acid
• SMILES: CC1(C)OC(COS(=O)(=O)O)[C@@](C)(COC[C@@]2(C)OC(C(=O)O)=C[C@H](O)C2OS(=O)(=O)O)[C@H](O)C1NS(=O)(=O)O
• InChI: InChI=1S/C18H31NO18S3/c1-16(2)12(19-38(24,25)26)13(21)17(3,11(36-16)6-34-39(27,28)29)7-33-8-18(4)14(37-40(30,31)32)9(20)5-10(35-18)15(22)23/h5,9,11-14,19-21H,6-8H2,1-4H3,(H,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)/t9-,11?,12?,13+,14?,17+,18+/m0/s1
• InChIKey: RZGSMYUVZJVTSI-UTPJGIAFSA-N
• XLogP: -2.57
• TPSA: 299.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.64
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-3,6,6-trimethyl-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-2-methyl-3-sulfooxy-3,4-dihydropyran-6-carboxylic acid?

The IUPAC name of (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-3,6,6-trimethyl-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-2-methyl-3-sulfooxy-3,4-dihydropyran-6-carboxylic acid (CID 58980602) is (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-3,6,6-trimethyl-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-2-methyl-3-sulfooxy-3,4-dihydropyran-6-carboxylic acid.

What is the SMILES notation for (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-3,6,6-trimethyl-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-2-methyl-3-sulfooxy-3,4-dihydropyran-6-carboxylic acid?

The canonical SMILES for (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-3,6,6-trimethyl-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-2-methyl-3-sulfooxy-3,4-dihydropyran-6-carboxylic acid is CC1(C)OC(COS(=O)(=O)O)[C@@](C)(COC[C@@]2(C)OC(C(=O)O)=C[C@H](O)C2OS(=O)(=O)O)[C@H](O)C1NS(=O)(=O)O.

What is the InChIKey of (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-3,6,6-trimethyl-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-2-methyl-3-sulfooxy-3,4-dihydropyran-6-carboxylic acid?

The InChIKey is RZGSMYUVZJVTSI-UTPJGIAFSA-N. The full InChI is InChI=1S/C18H31NO18S3/c1-16(2)12(19-38(24,25)26)13(21)17(3,11(36-16)6-34-39(27,28)29)7-33-8-18(4)14(37-40(30,31)32)9(20)5-10(35-18)15(22)23/h5,9,11-14,19-21H,6-8H2,1-4H3,(H,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)/t9-,11?,12?,13+,14?,17+,18+/m0/s1.

What are the key properties of (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-3,6,6-trimethyl-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-2-methyl-3-sulfooxy-3,4-dihydropyran-6-carboxylic acid?

(2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-3,6,6-trimethyl-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-2-methyl-3-sulfooxy-3,4-dihydropyran-6-carboxylic acid has a molecular weight of 645.64 g/mol, XLogP of -2.57, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-3,6,6-trimethyl-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-2-methyl-3-sulfooxy-3,4-dihydropyran-6-carboxylic acid is sourced from PubChem (CID 58980602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).