anthracen-9-ylmethyl N-[8-[[1-[4-carbamoyl-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-oxopentoxy]-3-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]-2-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]methyl]propan-2-yl]amino]-8-oxooctyl]carbamate

C79H129N11O39 — CID 59722403

About anthracen-9-ylmethyl N-[8-[[1-[4-carbamoyl-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-oxopentoxy]-3-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]-2-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]methyl]propan-2-yl]amino]-8-oxooctyl]carbamate

anthracen-9-ylmethyl N-[8-[[1-[4-carbamoyl-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-oxopentoxy]-3-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]-2-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]methyl]propan-2-yl]amino]-8-oxooctyl]carbamate (PubChem CID 59722403) has the molecular formula C79H129N11O39 and a molecular weight of 1856.94 g/mol. Its IUPAC name is anthracen-9-ylmethyl N-[8-[[1-[4-carbamoyl-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-oxopentoxy]-3-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]-2-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]methyl]propan-2-yl]amino]-8-oxooctyl]carbamate.

Molecular Properties

• Compound Name: anthracen-9-ylmethyl N-[8-[[1-[4-carbamoyl-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-oxopentoxy]-3-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]-2-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]methyl]propan-2-yl]amino]-8-oxooctyl]carbamate
• PubChem CID: 59722403
• Molecular Formula: C79H129N11O39
• Molecular Weight: 1856.94 g/mol
• Exact Mass: 1855.84
• IUPAC Name: anthracen-9-ylmethyl N-[8-[[1-[4-carbamoyl-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-oxopentoxy]-3-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]-2-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]methyl]propan-2-yl]amino]-8-oxooctyl]carbamate
• SMILES: NC(=O)C(CCCOCC(COCCC(C(=O)NC(CO)(CO)CO)(C(=O)NC(CO)(CO)CO)C(=O)NC(CO)(CO)CO)(COCCC(C(=O)NC(CO)(CO)CO)(C(=O)NC(CO)(CO)CO)C(=O)NC(CO)(CO)CO)NC(=O)CCCCCCCNC(=O)OCc1c2ccccc2cc2ccccc12)(C(=O)NC(CO)(CO)CO)C(=O)NC(CO)(CO)CO
• InChI: InChI=1S/C79H129N11O39/c80-58(116)77(59(117)83-68(25-91,26-92)27-93,60(118)84-69(28-94,29-95)30-96)16-10-20-126-49-76(82-57(115)15-4-2-1-3-9-19-81-67(125)129-24-56-54-13-7-5-11-52(54)23-53-12-6-8-14-55(53)56,50-127-21-17-78(61(119)85-70(31-97,32-98)33-99,62(120)86-71(34-100,35-101)36-102)63(121)87-72(37-103,38-104)39-105)51-128-22-18-79(64(122)88-73(40-106,41-107)42-108,65(123)89-74(43-109,44-110)45-111)66(124)90-75(46-112,47-113)48-114/h5-8,11-14,23,91-114H,1-4,9-10,15-22,24-51H2,(H2,80,116)(H,81,125)(H,82,115)(H,83,117)(H,84,118)(H,85,119)(H,86,120)(H,87,121)(H,88,122)(H,89,123)(H,90,124)
• InChIKey: YJODLGSQIINXTQ-UHFFFAOYSA-N
• XLogP: -15.88
• TPSA: 856.53 Ų
• H-Bond Donors: 35
• H-Bond Acceptors: 39
• Rotatable Bonds: 68
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1856.94
LogP ≤ 5	-15.88
H-Bond Donors ≤ 5	35
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of anthracen-9-ylmethyl N-[8-[[1-[4-carbamoyl-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-oxopentoxy]-3-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]-2-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]methyl]propan-2-yl]amino]-8-oxooctyl]carbamate?

The IUPAC name of anthracen-9-ylmethyl N-[8-[[1-[4-carbamoyl-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-oxopentoxy]-3-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]-2-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]methyl]propan-2-yl]amino]-8-oxooctyl]carbamate (CID 59722403) is anthracen-9-ylmethyl N-[8-[[1-[4-carbamoyl-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-oxopentoxy]-3-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]-2-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]methyl]propan-2-yl]amino]-8-oxooctyl]carbamate.

What is the SMILES notation for anthracen-9-ylmethyl N-[8-[[1-[4-carbamoyl-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-oxopentoxy]-3-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]-2-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]methyl]propan-2-yl]amino]-8-oxooctyl]carbamate?

The canonical SMILES for anthracen-9-ylmethyl N-[8-[[1-[4-carbamoyl-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-oxopentoxy]-3-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]-2-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]methyl]propan-2-yl]amino]-8-oxooctyl]carbamate is NC(=O)C(CCCOCC(COCCC(C(=O)NC(CO)(CO)CO)(C(=O)NC(CO)(CO)CO)C(=O)NC(CO)(CO)CO)(COCCC(C(=O)NC(CO)(CO)CO)(C(=O)NC(CO)(CO)CO)C(=O)NC(CO)(CO)CO)NC(=O)CCCCCCCNC(=O)OCc1c2ccccc2cc2ccccc12)(C(=O)NC(CO)(CO)CO)C(=O)NC(CO)(CO)CO.

What is the InChIKey of anthracen-9-ylmethyl N-[8-[[1-[4-carbamoyl-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-oxopentoxy]-3-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]-2-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]methyl]propan-2-yl]amino]-8-oxooctyl]carbamate?

The InChIKey is YJODLGSQIINXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H129N11O39/c80-58(116)77(59(117)83-68(25-91,26-92)27-93,60(118)84-69(28-94,29-95)30-96)16-10-20-126-49-76(82-57(115)15-4-2-1-3-9-19-81-67(125)129-24-56-54-13-7-5-11-52(54)23-53-12-6-8-14-55(53)56,50-127-21-17-78(61(119)85-70(31-97,32-98)33-99,62(120)86-71(34-100,35-101)36-102)63(121)87-72(37-103,38-104)39-105)51-128-22-18-79(64(122)88-73(40-106,41-107)42-108,65(123)89-74(43-109,44-110)45-111)66(124)90-75(46-112,47-113)48-114/h5-8,11-14,23,91-114H,1-4,9-10,15-22,24-51H2,(H2,80,116)(H,81,125)(H,82,115)(H,83,117)(H,84,118)(H,85,119)(H,86,120)(H,87,121)(H,88,122)(H,89,123)(H,90,124).

What are the key properties of anthracen-9-ylmethyl N-[8-[[1-[4-carbamoyl-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-oxopentoxy]-3-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]-2-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]methyl]propan-2-yl]amino]-8-oxooctyl]carbamate?

anthracen-9-ylmethyl N-[8-[[1-[4-carbamoyl-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-oxopentoxy]-3-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]-2-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]methyl]propan-2-yl]amino]-8-oxooctyl]carbamate has a molecular weight of 1856.94 g/mol, XLogP of -15.88, 68 rotatable bonds, 35 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for anthracen-9-ylmethyl N-[8-[[1-[4-carbamoyl-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-oxopentoxy]-3-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]-2-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]methyl]propan-2-yl]amino]-8-oxooctyl]carbamate is sourced from PubChem (CID 59722403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).