[6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-9-[2-[10-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-oxodecoxy]ethoxy]-4-oxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

C136H236N4O28 — CID 159144304

About [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-9-[2-[10-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-oxodecoxy]ethoxy]-4-oxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

[6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-9-[2-[10-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-oxodecoxy]ethoxy]-4-oxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (PubChem CID 159144304) has the molecular formula C136H236N4O28 and a molecular weight of 2375.38 g/mol. Its IUPAC name is [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-9-[2-[10-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-oxodecoxy]ethoxy]-4-oxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-9-[2-[10-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-oxodecoxy]ethoxy]-4-oxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
• PubChem CID: 159144304
• Molecular Formula: C136H236N4O28
• Molecular Weight: 2375.38 g/mol
• Exact Mass: 2373.72
• IUPAC Name: [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-9-[2-[10-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-oxodecoxy]ethoxy]-4-oxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
• SMILES: CCCCCCCC/C=C\CCCCCCCCNC(=O)O[C@@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)NCCCCCC(=O)CCCCOCCOCCCCCC(=O)CC(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2C)(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2C)COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2C)C1
• InChI: InChI=1S/C136H236N4O28/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-46-78-140-133(153)165-119-70-75-134(15)112(91-119)65-66-120-122-68-67-121(135(122,16)76-71-123(120)134)99(2)64-69-128(151)137-77-47-34-40-56-115(146)59-42-49-82-155-90-89-154-81-48-35-41-62-118(149)92-136(96-156-86-72-116(147)57-38-32-36-54-113(144)60-43-50-83-159-130-106(9)100(3)103(6)124(166-130)93-162-109(12)141,97-157-87-73-117(148)58-39-33-37-55-114(145)61-44-51-84-160-131-107(10)101(4)104(7)125(167-131)94-163-110(13)142)98-158-88-74-129(152)139-80-53-79-138-127(150)63-45-52-85-161-132-108(11)102(5)105(8)126(168-132)95-164-111(14)143/h24-25,99-108,112,119-126,130-132H,17-23,26-98H2,1-16H3,(H,137,151)(H,138,150)(H,139,152)(H,140,153)/b25-24-/t99-,100?,101?,102?,103?,104?,105?,106?,107?,108?,112?,119-,120?,121-,122?,123?,124?,125?,126?,130?,131?,132?,134+,135-,136?/m1/s1
• InChIKey: CKPNIBNPQVZDPK-RCNDROGASA-N
• XLogP: 26.32
• TPSA: 408.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 98
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2375.38
LogP ≤ 5	26.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

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 [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-9-[2-[10-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-oxodecoxy]ethoxy]-4-oxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The IUPAC name of [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-9-[2-[10-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-oxodecoxy]ethoxy]-4-oxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (CID 159144304) is [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-9-[2-[10-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-oxodecoxy]ethoxy]-4-oxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

What is the SMILES notation for [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-9-[2-[10-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-oxodecoxy]ethoxy]-4-oxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The canonical SMILES for [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-9-[2-[10-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-oxodecoxy]ethoxy]-4-oxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is CCCCCCCC/C=C\CCCCCCCCNC(=O)O[C@@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)NCCCCCC(=O)CCCCOCCOCCCCCC(=O)CC(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2C)(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2C)COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2C)C1.

What is the InChIKey of [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-9-[2-[10-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-oxodecoxy]ethoxy]-4-oxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The InChIKey is CKPNIBNPQVZDPK-RCNDROGASA-N. The full InChI is InChI=1S/C136H236N4O28/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-46-78-140-133(153)165-119-70-75-134(15)112(91-119)65-66-120-122-68-67-121(135(122,16)76-71-123(120)134)99(2)64-69-128(151)137-77-47-34-40-56-115(146)59-42-49-82-155-90-89-154-81-48-35-41-62-118(149)92-136(96-156-86-72-116(147)57-38-32-36-54-113(144)60-43-50-83-159-130-106(9)100(3)103(6)124(166-130)93-162-109(12)141,97-157-87-73-117(148)58-39-33-37-55-114(145)61-44-51-84-160-131-107(10)101(4)104(7)125(167-131)94-163-110(13)142)98-158-88-74-129(152)139-80-53-79-138-127(150)63-45-52-85-161-132-108(11)102(5)105(8)126(168-132)95-164-111(14)143/h24-25,99-108,112,119-126,130-132H,17-23,26-98H2,1-16H3,(H,137,151)(H,138,150)(H,139,152)(H,140,153)/b25-24-/t99-,100?,101?,102?,103?,104?,105?,106?,107?,108?,112?,119-,120?,121-,122?,123?,124?,125?,126?,130?,131?,132?,134+,135-,136?/m1/s1.

What are the key properties of [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-9-[2-[10-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-oxodecoxy]ethoxy]-4-oxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

[6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-9-[2-[10-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-oxodecoxy]ethoxy]-4-oxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate has a molecular weight of 2375.38 g/mol, XLogP of 26.32, 98 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-9-[2-[10-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enyl]carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-oxodecoxy]ethoxy]-4-oxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 159144304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).