[3-[3-[3-[3-[3-[3-[bis(2,3,4,6-tetrahydroxyhexyl)amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-(2-aminoethyl)carbamate;ethane

C35H75N3O21 — CID 177177420

IUPAC[3-[3-[3-[3-[3-[3-[bis(2,3,4,6-tetrahydroxyhexyl)amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-(2-aminoethyl)carbamate;ethane
SMILESCC.NCCNC(=O)OCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO
InChIInChI=1S/C33H69N3O21.C2H6/c34-3-4-35-33(51)57-20-26(44)19-56-18-25(43)17-55-16-24(42)15-54-14-23(41)13-53-12-22(40)11-52-10-21(39)7-36(8-29(47)31(49)27(45)1-5-37)9-30(48)32(50)28(46)2-6-38;1-2/h21-32,37-50H,1-20,34H2,(H,35,51);1-2H3
InChIKeyHECSCDQKUZCCKD-UHFFFAOYSA-N
MW873.98 g/mol
LogP-7.82
Rot. Bonds38

About [3-[3-[3-[3-[3-[3-[bis(2,3,4,6-tetrahydroxyhexyl)amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-(2-aminoethyl)carbamate;ethane

[3-[3-[3-[3-[3-[3-[bis(2,3,4,6-tetrahydroxyhexyl)amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-(2-aminoethyl)carbamate;ethane (PubChem CID 177177420) has the molecular formula C35H75N3O21 and a molecular weight of 873.98 g/mol. Its IUPAC name is [3-[3-[3-[3-[3-[3-[bis(2,3,4,6-tetrahydroxyhexyl)amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-(2-aminoethyl)carbamate;ethane.

Molecular Properties

Compound Name[3-[3-[3-[3-[3-[3-[bis(2,3,4,6-tetrahydroxyhexyl)amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-(2-aminoethyl)carbamate;ethane
PubChem CID177177420
Molecular FormulaC35H75N3O21
Molecular Weight873.98 g/mol
Exact Mass873.49
IUPAC Name[3-[3-[3-[3-[3-[3-[bis(2,3,4,6-tetrahydroxyhexyl)amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-(2-aminoethyl)carbamate;ethane
SMILESCC.NCCNC(=O)OCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO
InChIInChI=1S/C33H69N3O21.C2H6/c34-3-4-35-33(51)57-20-26(44)19-56-18-25(43)17-55-16-24(42)15-54-14-23(41)13-53-12-22(40)11-52-10-21(39)7-36(8-29(47)31(49)27(45)1-5-37)9-30(48)32(50)28(46)2-6-38;1-2/h21-32,37-50H,1-20,34H2,(H,35,51);1-2H3
InChIKeyHECSCDQKUZCCKD-UHFFFAOYSA-N
XLogP-7.82
TPSA396.96 Ų
H-Bond Donors16
H-Bond Acceptors23
Rotatable Bonds38
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.98
LogP ≤ 5-7.82
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1023

Analyze [3-[3-[3-[3-[3-[3-[bis(2,3,4,6-tetrahydroxyhexyl)amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-(2-aminoethyl)carbamate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-[3-[3-[3-[bis(2,3,4,6-tetrahydroxyhexyl)amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-(2-aminoethyl)carbamate;ethane?
The IUPAC name of [3-[3-[3-[3-[3-[3-[bis(2,3,4,6-tetrahydroxyhexyl)amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-(2-aminoethyl)carbamate;ethane (CID 177177420) is [3-[3-[3-[3-[3-[3-[bis(2,3,4,6-tetrahydroxyhexyl)amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-(2-aminoethyl)carbamate;ethane.
What is the SMILES notation for [3-[3-[3-[3-[3-[3-[bis(2,3,4,6-tetrahydroxyhexyl)amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-(2-aminoethyl)carbamate;ethane?
The canonical SMILES for [3-[3-[3-[3-[3-[3-[bis(2,3,4,6-tetrahydroxyhexyl)amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-(2-aminoethyl)carbamate;ethane is CC.NCCNC(=O)OCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO.
What is the InChIKey of [3-[3-[3-[3-[3-[3-[bis(2,3,4,6-tetrahydroxyhexyl)amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-(2-aminoethyl)carbamate;ethane?
The InChIKey is HECSCDQKUZCCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H69N3O21.C2H6/c34-3-4-35-33(51)57-20-26(44)19-56-18-25(43)17-55-16-24(42)15-54-14-23(41)13-53-12-22(40)11-52-10-21(39)7-36(8-29(47)31(49)27(45)1-5-37)9-30(48)32(50)28(46)2-6-38;1-2/h21-32,37-50H,1-20,34H2,(H,35,51);1-2H3.
What are the key properties of [3-[3-[3-[3-[3-[3-[bis(2,3,4,6-tetrahydroxyhexyl)amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-(2-aminoethyl)carbamate;ethane?
[3-[3-[3-[3-[3-[3-[bis(2,3,4,6-tetrahydroxyhexyl)amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-(2-aminoethyl)carbamate;ethane has a molecular weight of 873.98 g/mol, XLogP of -7.82, 38 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-[3-[3-[3-[bis(2,3,4,6-tetrahydroxyhexyl)amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-(2-aminoethyl)carbamate;ethane is sourced from PubChem (CID 177177420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).