benzyl 3-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-4-[10-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]decoxymethyl]azetidine-1-carboxylate

C100H163N3O20 — CID 161348028

About benzyl 3-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-4-[10-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]decoxymethyl]azetidine-1-carboxylate

benzyl 3-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-4-[10-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]decoxymethyl]azetidine-1-carboxylate (PubChem CID 161348028) has the molecular formula C100H163N3O20 and a molecular weight of 1727.40 g/mol. Its IUPAC name is benzyl 3-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-4-[10-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]decoxymethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-4-[10-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]decoxymethyl]azetidine-1-carboxylate
• PubChem CID: 161348028
• Molecular Formula: C100H163N3O20
• Molecular Weight: 1727.40 g/mol
• Exact Mass: 1726.18
• IUPAC Name: benzyl 3-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-4-[10-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]decoxymethyl]azetidine-1-carboxylate
• SMILES: CC(=O)NC1C(OCCCCC(=O)CCCCCC(=O)CCOCC2C(OCCC(=O)CCCCCC(=O)CCCCOC3OC(COC(C)=O)C(C)C(C)C3NC(C)=O)C(COCCCCCCCCCCO[C@@H]3C=C4CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)N2C(=O)OCc2ccccc2)OC(COC(C)=O)C(C)C1C
• InChI: InChI=1S/C100H163N3O20/c1-68(2)36-35-37-69(3)86-48-49-87-85-47-46-79-62-84(50-54-99(79,12)88(85)51-55-100(86,87)13)115-57-32-19-17-15-14-16-18-31-56-113-64-89-95(116-61-53-83(111)43-28-22-26-41-81(109)45-30-34-59-118-97-94(102-75(9)105)73(7)71(5)92(123-97)67-120-77(11)107)90(103(89)98(112)121-63-78-38-23-20-24-39-78)65-114-60-52-82(110)42-27-21-25-40-80(108)44-29-33-58-117-96-93(101-74(8)104)72(6)70(4)91(122-96)66-119-76(10)106/h20,23-24,38-39,62,68-73,84-97H,14-19,21-22,25-37,40-61,63-67H2,1-13H3,(H,101,104)(H,102,105)/t69-,70?,71?,72?,73?,84+,85+,86-,87+,88+,89?,90?,91?,92?,93?,94?,95?,96?,97?,99+,100-/m1/s1
• InChIKey: VNOJTHWSVBUTRS-QODBATAKSA-N
• XLogP: 18.80
• TPSA: 282.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 60
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1727.40
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-4-[10-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]decoxymethyl]azetidine-1-carboxylate?

The IUPAC name of benzyl 3-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-4-[10-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]decoxymethyl]azetidine-1-carboxylate (CID 161348028) is benzyl 3-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-4-[10-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]decoxymethyl]azetidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-4-[10-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]decoxymethyl]azetidine-1-carboxylate?

The canonical SMILES for benzyl 3-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-4-[10-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]decoxymethyl]azetidine-1-carboxylate is CC(=O)NC1C(OCCCCC(=O)CCCCCC(=O)CCOCC2C(OCCC(=O)CCCCCC(=O)CCCCOC3OC(COC(C)=O)C(C)C(C)C3NC(C)=O)C(COCCCCCCCCCCO[C@@H]3C=C4CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)N2C(=O)OCc2ccccc2)OC(COC(C)=O)C(C)C1C.

What is the InChIKey of benzyl 3-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-4-[10-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]decoxymethyl]azetidine-1-carboxylate?

The InChIKey is VNOJTHWSVBUTRS-QODBATAKSA-N. The full InChI is InChI=1S/C100H163N3O20/c1-68(2)36-35-37-69(3)86-48-49-87-85-47-46-79-62-84(50-54-99(79,12)88(85)51-55-100(86,87)13)115-57-32-19-17-15-14-16-18-31-56-113-64-89-95(116-61-53-83(111)43-28-22-26-41-81(109)45-30-34-59-118-97-94(102-75(9)105)73(7)71(5)92(123-97)67-120-77(11)107)90(103(89)98(112)121-63-78-38-23-20-24-39-78)65-114-60-52-82(110)42-27-21-25-40-80(108)44-29-33-58-117-96-93(101-74(8)104)72(6)70(4)91(122-96)66-119-76(10)106/h20,23-24,38-39,62,68-73,84-97H,14-19,21-22,25-37,40-61,63-67H2,1-13H3,(H,101,104)(H,102,105)/t69-,70?,71?,72?,73?,84+,85+,86-,87+,88+,89?,90?,91?,92?,93?,94?,95?,96?,97?,99+,100-/m1/s1.

What are the key properties of benzyl 3-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-4-[10-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]decoxymethyl]azetidine-1-carboxylate?

benzyl 3-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-4-[10-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]decoxymethyl]azetidine-1-carboxylate has a molecular weight of 1727.40 g/mol, XLogP of 18.80, 60 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-4-[10-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]decoxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 161348028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).