2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6R)-4,5,6-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxyethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioic acid

C68H102O43S8 — CID 10820433

IUPAC2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6R)-4,5,6-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxyethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioic acid
SMILESO=C(O)CC(SCCCOC[C@H]1O[C@@H](O[C@H]2[C@H](OCCCSC(CC(=O)O)C(=O)O)[C@@H](OCCCSC(CC(=O)O)C(=O)O)[C@H](OCCCSC(CC(=O)O)C(=O)O)O[C@@H]2COCCCSC(CC(=O)O)C(=O)O)[C@H](OCCCSC(CC(=O)O)C(=O)O)[C@@H](OCCCSC(CC(=O)O)C(=O)O)[C@@H]1OCCCSC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C68H102O43S8/c69-45(70)25-37(59(85)86)112-17-1-9-101-33-35-53(103-11-3-19-114-39(61(89)90)27-47(73)74)55(104-12-4-20-115-40(62(91)92)28-48(75)76)58(107-15-7-23-118-43(65(97)98)31-51(81)82)68(110-35)111-54-36(34-102-10-2-18-113-38(60(87)88)26-46(71)72)109-67(108-16-8-24-119-44(66(99)100)32-52(83)84)57(106-14-6-22-117-42(64(95)96)30-50(79)80)56(54)105-13-5-21-116-41(63(93)94)29-49(77)78/h35-44,53-58,67-68H,1-34H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/t35-,36-,37?,38?,39?,40?,41?,42?,43?,44?,53-,54-,55+,56+,57-,58-,67-,68+/m1/s1
InChIKeyNJSAJFGSTANFRQ-NKKONHNESA-N
MW1864.06 g/mol
LogP3.21
Rot. Bonds76

About 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6R)-4,5,6-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxyethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioic acid

2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6R)-4,5,6-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxyethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioic acid (PubChem CID 10820433) has the molecular formula C68H102O43S8 and a molecular weight of 1864.06 g/mol. Its IUPAC name is 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6R)-4,5,6-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxyethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6R)-4,5,6-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxyethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioic acid
PubChem CID10820433
Molecular FormulaC68H102O43S8
Molecular Weight1864.06 g/mol
Exact Mass1862.36
IUPAC Name2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6R)-4,5,6-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxyethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioic acid
SMILESO=C(O)CC(SCCCOC[C@H]1O[C@@H](O[C@H]2[C@H](OCCCSC(CC(=O)O)C(=O)O)[C@@H](OCCCSC(CC(=O)O)C(=O)O)[C@H](OCCCSC(CC(=O)O)C(=O)O)O[C@@H]2COCCCSC(CC(=O)O)C(=O)O)[C@H](OCCCSC(CC(=O)O)C(=O)O)[C@@H](OCCCSC(CC(=O)O)C(=O)O)[C@@H]1OCCCSC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C68H102O43S8/c69-45(70)25-37(59(85)86)112-17-1-9-101-33-35-53(103-11-3-19-114-39(61(89)90)27-47(73)74)55(104-12-4-20-115-40(62(91)92)28-48(75)76)58(107-15-7-23-118-43(65(97)98)31-51(81)82)68(110-35)111-54-36(34-102-10-2-18-113-38(60(87)88)26-46(71)72)109-67(108-16-8-24-119-44(66(99)100)32-52(83)84)57(106-14-6-22-117-42(64(95)96)30-50(79)80)56(54)105-13-5-21-116-41(63(93)94)29-49(77)78/h35-44,53-58,67-68H,1-34H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/t35-,36-,37?,38?,39?,40?,41?,42?,43?,44?,53-,54-,55+,56+,57-,58-,67-,68+/m1/s1
InChIKeyNJSAJFGSTANFRQ-NKKONHNESA-N
XLogP3.21
TPSA698.33 Ų
H-Bond Donors16
H-Bond Acceptors35
Rotatable Bonds76
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001864.06
LogP ≤ 53.21
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6R)-4,5,6-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxyethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6R)-4,5,6-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxyethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioic acid?
The IUPAC name of 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6R)-4,5,6-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxyethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioic acid (CID 10820433) is 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6R)-4,5,6-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxyethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioic acid.
What is the SMILES notation for 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6R)-4,5,6-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxyethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioic acid?
The canonical SMILES for 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6R)-4,5,6-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxyethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioic acid is O=C(O)CC(SCCCOC[C@H]1O[C@@H](O[C@H]2[C@H](OCCCSC(CC(=O)O)C(=O)O)[C@@H](OCCCSC(CC(=O)O)C(=O)O)[C@H](OCCCSC(CC(=O)O)C(=O)O)O[C@@H]2COCCCSC(CC(=O)O)C(=O)O)[C@H](OCCCSC(CC(=O)O)C(=O)O)[C@@H](OCCCSC(CC(=O)O)C(=O)O)[C@@H]1OCCCSC(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6R)-4,5,6-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxyethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioic acid?
The InChIKey is NJSAJFGSTANFRQ-NKKONHNESA-N. The full InChI is InChI=1S/C68H102O43S8/c69-45(70)25-37(59(85)86)112-17-1-9-101-33-35-53(103-11-3-19-114-39(61(89)90)27-47(73)74)55(104-12-4-20-115-40(62(91)92)28-48(75)76)58(107-15-7-23-118-43(65(97)98)31-51(81)82)68(110-35)111-54-36(34-102-10-2-18-113-38(60(87)88)26-46(71)72)109-67(108-16-8-24-119-44(66(99)100)32-52(83)84)57(106-14-6-22-117-42(64(95)96)30-50(79)80)56(54)105-13-5-21-116-41(63(93)94)29-49(77)78/h35-44,53-58,67-68H,1-34H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/t35-,36-,37?,38?,39?,40?,41?,42?,43?,44?,53-,54-,55+,56+,57-,58-,67-,68+/m1/s1.
What are the key properties of 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6R)-4,5,6-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxyethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioic acid?
2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6R)-4,5,6-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxyethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioic acid has a molecular weight of 1864.06 g/mol, XLogP of 3.21, 76 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6R)-4,5,6-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxyethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioic acid is sourced from PubChem (CID 10820433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).