2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[2-[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane;2-methylpropane — IUPAC name, SMILES, InChIKey & properties

Name: 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[2-[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane;2-methylpropane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[2-[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane;2-methylpropane

2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[2-[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane;2-methylpropane (PubChem CID 159948955) has the molecular formula C82H154N6O34P2 and a molecular weight of 1830.09 g/mol. Its IUPAC name is 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[2-[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane;2-methylpropane.

Molecular Properties

Compound Name	2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[2-[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane;2-methylpropane
PubChem CID	159948955
Molecular Formula	C82H154N6O34P2
Molecular Weight	1830.09 g/mol
Exact Mass	1829.00
IUPAC Name	2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[2-[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane;2-methylpropane
SMILES	CC.CC(C)C.COCCN(CCOP(=O)(O)OCCN(CCOP(=O)(O)OCCN(CCO)C(=O)CCCCCCC(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)CCCCCCC(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)CCCCCCC(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O
InChI	InChI=1S/C76H138N6O34P2.C4H10.C2H6/c1-53(87)77-65-71(99)68(96)59(50-84)114-74(65)107-42-23-11-17-29-56(90)26-14-5-8-20-32-62(93)80(35-41-83)37-46-110-117(102,103)112-48-39-82(64(95)34-22-10-7-16-28-58(92)31-19-13-25-44-109-76-67(79-55(3)89)73(101)70(98)61(52-86)116-76)40-49-113-118(104,105)111-47-38-81(36-45-106-4)63(94)33-21-9-6-15-27-57(91)30-18-12-24-43-108-75-66(78-54(2)88)72(100)69(97)60(51-85)115-75;1-4(2)3;1-2/h59-61,65-76,83-86,96-101H,5-52H2,1-4H3,(H,77,87)(H,78,88)(H,79,89)(H,102,103)(H,104,105);4H,1-3H3;1-2H3
InChIKey	OBVXGXSJXHTPIB-UHFFFAOYSA-N
XLogP	3.36
TPSA	577.87 Å²
H-Bond Donors	15
H-Bond Acceptors	32
Rotatable Bonds	69
Heavy Atoms	124
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1830.09
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Analyze 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[2-[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane;2-methylpropane with MolForge

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

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[2-[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane;2-methylpropane?

The IUPAC name of 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[2-[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane;2-methylpropane (CID 159948955) is 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[2-[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane;2-methylpropane.

What is the SMILES notation for 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[2-[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane;2-methylpropane?

The canonical SMILES for 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[2-[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane;2-methylpropane is CC.CC(C)C.COCCN(CCOP(=O)(O)OCCN(CCOP(=O)(O)OCCN(CCO)C(=O)CCCCCCC(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)CCCCCCC(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)CCCCCCC(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[2-[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane;2-methylpropane?

The InChIKey is OBVXGXSJXHTPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H138N6O34P2.C4H10.C2H6/c1-53(87)77-65-71(99)68(96)59(50-84)114-74(65)107-42-23-11-17-29-56(90)26-14-5-8-20-32-62(93)80(35-41-83)37-46-110-117(102,103)112-48-39-82(64(95)34-22-10-7-16-28-58(92)31-19-13-25-44-109-76-67(79-55(3)89)73(101)70(98)61(52-86)116-76)40-49-113-118(104,105)111-47-38-81(36-45-106-4)63(94)33-21-9-6-15-27-57(91)30-18-12-24-43-108-75-66(78-54(2)88)72(100)69(97)60(51-85)115-75;1-4(2)3;1-2/h59-61,65-76,83-86,96-101H,5-52H2,1-4H3,(H,77,87)(H,78,88)(H,79,89)(H,102,103)(H,104,105);4H,1-3H3;1-2H3.

What are the key properties of 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[2-[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane;2-methylpropane?

Where does this data come from?

All data for 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[2-[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane;2-methylpropane is sourced from PubChem (CID 159948955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).