9H-fluoren-9-ylmethyl N-[2-[4,6-diacetamido-3-[6-[[[2-[2-[2-[2-[[6-[4,6-diacetamido-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-methoxycyclohexyl]oxy-5-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]methylamino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetyl]amino]methyl]-4,5-bis(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)cyclohexyl]oxy-3-(hydroxymethyl)-5-methoxy-6-(methoxymethyl)oxan-4-yl]carbamate

C96H138N8O33S2 — CID 58373004

About 9H-fluoren-9-ylmethyl N-[2-[4,6-diacetamido-3-[6-[[[2-[2-[2-[2-[[6-[4,6-diacetamido-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-methoxycyclohexyl]oxy-5-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]methylamino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetyl]amino]methyl]-4,5-bis(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)cyclohexyl]oxy-3-(hydroxymethyl)-5-methoxy-6-(methoxymethyl)oxan-4-yl]carbamate

9H-fluoren-9-ylmethyl N-[2-[4,6-diacetamido-3-[6-[[[2-[2-[2-[2-[[6-[4,6-diacetamido-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-methoxycyclohexyl]oxy-5-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]methylamino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetyl]amino]methyl]-4,5-bis(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)cyclohexyl]oxy-3-(hydroxymethyl)-5-methoxy-6-(methoxymethyl)oxan-4-yl]carbamate (PubChem CID 58373004) has the molecular formula C96H138N8O33S2 and a molecular weight of 1996.32 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[4,6-diacetamido-3-[6-[[[2-[2-[2-[2-[[6-[4,6-diacetamido-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-methoxycyclohexyl]oxy-5-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]methylamino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetyl]amino]methyl]-4,5-bis(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)cyclohexyl]oxy-3-(hydroxymethyl)-5-methoxy-6-(methoxymethyl)oxan-4-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2-[4,6-diacetamido-3-[6-[[[2-[2-[2-[2-[[6-[4,6-diacetamido-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-methoxycyclohexyl]oxy-5-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]methylamino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetyl]amino]methyl]-4,5-bis(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)cyclohexyl]oxy-3-(hydroxymethyl)-5-methoxy-6-(methoxymethyl)oxan-4-yl]carbamate
• PubChem CID: 58373004
• Molecular Formula: C96H138N8O33S2
• Molecular Weight: 1996.32 g/mol
• Exact Mass: 1994.88
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-[4,6-diacetamido-3-[6-[[[2-[2-[2-[2-[[6-[4,6-diacetamido-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-methoxycyclohexyl]oxy-5-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]methylamino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetyl]amino]methyl]-4,5-bis(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)cyclohexyl]oxy-3-(hydroxymethyl)-5-methoxy-6-(methoxymethyl)oxan-4-yl]carbamate
• SMILES: COCC1OC(OC2C(NC(C)=O)CC(NC(C)=O)C(OC3OC(CNC(=O)CSCCOCCSCC(=O)NCC4OC(OC5C(NC(C)=O)CC(NC(C)=O)C(OC6OC(CCO)C(CO)C(NC(=O)OCC7c8ccccc8-c8ccccc87)C6OC)C5OC)C(CO)C(OC)C4OC)C(CO)C(CO)C3OC)C2CO)C(CO)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C1OC
• InChI: InChI=1S/C96H138N8O33S2/c1-49(112)99-69-34-70(100-50(2)113)82(65(42-110)81(69)134-91-64(41-109)80(87(123-8)76(133-91)46-120-5)104-96(119)129-45-68-59-26-18-14-22-55(59)56-23-15-19-27-60(56)68)135-93-84(122-7)62(39-107)61(38-106)74(131-93)36-97-77(116)47-138-32-30-127-31-33-139-48-78(117)98-37-75-88(124-9)83(121-6)66(43-111)92(132-75)136-85-71(101-51(3)114)35-72(102-52(4)115)86(90(85)126-11)137-94-89(125-10)79(63(40-108)73(130-94)28-29-105)103-95(118)128-44-67-57-24-16-12-20-53(57)54-21-13-17-25-58(54)67/h12-27,61-76,79-94,105-111H,28-48H2,1-11H3,(H,97,116)(H,98,117)(H,99,112)(H,100,113)(H,101,114)(H,102,115)(H,103,118)(H,104,119)
• InChIKey: MWBXYFFKSYQJQI-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 540.55 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 35
• Rotatable Bonds: 48
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1996.32
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[4,6-diacetamido-3-[6-[[[2-[2-[2-[2-[[6-[4,6-diacetamido-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-methoxycyclohexyl]oxy-5-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]methylamino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetyl]amino]methyl]-4,5-bis(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)cyclohexyl]oxy-3-(hydroxymethyl)-5-methoxy-6-(methoxymethyl)oxan-4-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[4,6-diacetamido-3-[6-[[[2-[2-[2-[2-[[6-[4,6-diacetamido-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-methoxycyclohexyl]oxy-5-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]methylamino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetyl]amino]methyl]-4,5-bis(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)cyclohexyl]oxy-3-(hydroxymethyl)-5-methoxy-6-(methoxymethyl)oxan-4-yl]carbamate (CID 58373004) is 9H-fluoren-9-ylmethyl N-[2-[4,6-diacetamido-3-[6-[[[2-[2-[2-[2-[[6-[4,6-diacetamido-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-methoxycyclohexyl]oxy-5-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]methylamino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetyl]amino]methyl]-4,5-bis(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)cyclohexyl]oxy-3-(hydroxymethyl)-5-methoxy-6-(methoxymethyl)oxan-4-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[4,6-diacetamido-3-[6-[[[2-[2-[2-[2-[[6-[4,6-diacetamido-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-methoxycyclohexyl]oxy-5-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]methylamino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetyl]amino]methyl]-4,5-bis(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)cyclohexyl]oxy-3-(hydroxymethyl)-5-methoxy-6-(methoxymethyl)oxan-4-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[4,6-diacetamido-3-[6-[[[2-[2-[2-[2-[[6-[4,6-diacetamido-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-methoxycyclohexyl]oxy-5-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]methylamino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetyl]amino]methyl]-4,5-bis(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)cyclohexyl]oxy-3-(hydroxymethyl)-5-methoxy-6-(methoxymethyl)oxan-4-yl]carbamate is COCC1OC(OC2C(NC(C)=O)CC(NC(C)=O)C(OC3OC(CNC(=O)CSCCOCCSCC(=O)NCC4OC(OC5C(NC(C)=O)CC(NC(C)=O)C(OC6OC(CCO)C(CO)C(NC(=O)OCC7c8ccccc8-c8ccccc87)C6OC)C5OC)C(CO)C(OC)C4OC)C(CO)C(CO)C3OC)C2CO)C(CO)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C1OC.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[4,6-diacetamido-3-[6-[[[2-[2-[2-[2-[[6-[4,6-diacetamido-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-methoxycyclohexyl]oxy-5-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]methylamino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetyl]amino]methyl]-4,5-bis(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)cyclohexyl]oxy-3-(hydroxymethyl)-5-methoxy-6-(methoxymethyl)oxan-4-yl]carbamate?

The InChIKey is MWBXYFFKSYQJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H138N8O33S2/c1-49(112)99-69-34-70(100-50(2)113)82(65(42-110)81(69)134-91-64(41-109)80(87(123-8)76(133-91)46-120-5)104-96(119)129-45-68-59-26-18-14-22-55(59)56-23-15-19-27-60(56)68)135-93-84(122-7)62(39-107)61(38-106)74(131-93)36-97-77(116)47-138-32-30-127-31-33-139-48-78(117)98-37-75-88(124-9)83(121-6)66(43-111)92(132-75)136-85-71(101-51(3)114)35-72(102-52(4)115)86(90(85)126-11)137-94-89(125-10)79(63(40-108)73(130-94)28-29-105)103-95(118)128-44-67-57-24-16-12-20-53(57)54-21-13-17-25-58(54)67/h12-27,61-76,79-94,105-111H,28-48H2,1-11H3,(H,97,116)(H,98,117)(H,99,112)(H,100,113)(H,101,114)(H,102,115)(H,103,118)(H,104,119).

What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[4,6-diacetamido-3-[6-[[[2-[2-[2-[2-[[6-[4,6-diacetamido-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-methoxycyclohexyl]oxy-5-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]methylamino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetyl]amino]methyl]-4,5-bis(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)cyclohexyl]oxy-3-(hydroxymethyl)-5-methoxy-6-(methoxymethyl)oxan-4-yl]carbamate?

9H-fluoren-9-ylmethyl N-[2-[4,6-diacetamido-3-[6-[[[2-[2-[2-[2-[[6-[4,6-diacetamido-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-methoxycyclohexyl]oxy-5-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]methylamino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetyl]amino]methyl]-4,5-bis(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)cyclohexyl]oxy-3-(hydroxymethyl)-5-methoxy-6-(methoxymethyl)oxan-4-yl]carbamate has a molecular weight of 1996.32 g/mol, XLogP of 0.55, 48 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2-[4,6-diacetamido-3-[6-[[[2-[2-[2-[2-[[6-[4,6-diacetamido-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-methoxycyclohexyl]oxy-5-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]methylamino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetyl]amino]methyl]-4,5-bis(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)cyclohexyl]oxy-3-(hydroxymethyl)-5-methoxy-6-(methoxymethyl)oxan-4-yl]carbamate is sourced from PubChem (CID 58373004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).