hexadecasodium;2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6S)-4,5,6-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate

C68H86Na16O43S8 — CID 90665250

IUPAChexadecasodium;2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6S)-4,5,6-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate
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-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C68H102O43S8.16Na/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);;;;;;;;;;;;;;;;/q;16*+1/p-16/t35-,36-,37?,38?,39?,40?,41?,42?,43?,44?,53-,54-,55+,56+,57-,58-,67+,68+;;;;;;;;;;;;;;;;/m1................/s1
InChIKeyOOOQDKWTWZWMMG-NAOGELEPSA-A
MW2215.77 g/mol
LogP-66.08
Rot. Bonds76

About hexadecasodium;2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6S)-4,5,6-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate

hexadecasodium;2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6S)-4,5,6-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate (PubChem CID 90665250) has the molecular formula C68H86Na16O43S8 and a molecular weight of 2215.77 g/mol. Its IUPAC name is hexadecasodium;2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6S)-4,5,6-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate.

Molecular Properties

Compound Namehexadecasodium;2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6S)-4,5,6-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate
PubChem CID90665250
Molecular FormulaC68H86Na16O43S8
Molecular Weight2215.77 g/mol
Exact Mass2214.07
IUPAC Namehexadecasodium;2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6S)-4,5,6-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate
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-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C68H102O43S8.16Na/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);;;;;;;;;;;;;;;;/q;16*+1/p-16/t35-,36-,37?,38?,39?,40?,41?,42?,43?,44?,53-,54-,55+,56+,57-,58-,67+,68+;;;;;;;;;;;;;;;;/m1................/s1
InChIKeyOOOQDKWTWZWMMG-NAOGELEPSA-A
XLogP-66.08
TPSA743.61 Ų
H-Bond Donors
H-Bond Acceptors51
Rotatable Bonds76
Heavy Atoms135
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002215.77
LogP ≤ 5-66.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

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

Analyze hexadecasodium;2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6S)-4,5,6-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate with MolForge

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Related Compounds

CID 44345435
CID 44345435
CID 90663220
CID 90663220
CID 90664110
CID 90664110
CID 10820433
CID 10820433
CID 16077676
CID 16077676
CID 16077678
CID 16077678
CID 16077680
CID 16077680
CID 16077683
CID 16077683
CID 16077684
CID 16077684
CID 16077685
CID 16077685
CID 73349886
CID 73349886
CID 73351391
CID 73351391

Frequently Asked Questions

What is the IUPAC name of hexadecasodium;2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6S)-4,5,6-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate?
The IUPAC name of hexadecasodium;2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6S)-4,5,6-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate (CID 90665250) is hexadecasodium;2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6S)-4,5,6-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate.
What is the SMILES notation for hexadecasodium;2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6S)-4,5,6-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate?
The canonical SMILES for hexadecasodium;2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6S)-4,5,6-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate 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-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexadecasodium;2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6S)-4,5,6-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate?
The InChIKey is OOOQDKWTWZWMMG-NAOGELEPSA-A. The full InChI is InChI=1S/C68H102O43S8.16Na/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);;;;;;;;;;;;;;;;/q;16*+1/p-16/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 hexadecasodium;2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6S)-4,5,6-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate?
hexadecasodium;2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6S)-4,5,6-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate has a molecular weight of 2215.77 g/mol, XLogP of -66.08, 76 rotatable bonds, 0 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecasodium;2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6S)-4,5,6-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate is sourced from PubChem (CID 90665250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).