[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[9-[(6-azido-2-oxohexyl)-[4-[(10S,13R)-3-[[(Z)-hexadec-7-enoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

C119H207N9O29 — CID 58079726

About [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[9-[(6-azido-2-oxohexyl)-[4-[(10S,13R)-3-[[(Z)-hexadec-7-enoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[9-[(6-azido-2-oxohexyl)-[4-[(10S,13R)-3-[[(Z)-hexadec-7-enoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (PubChem CID 58079726) has the molecular formula C119H207N9O29 and a molecular weight of 2228.00 g/mol. Its IUPAC name is [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[9-[(6-azido-2-oxohexyl)-[4-[(10S,13R)-3-[[(Z)-hexadec-7-enoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[9-[(6-azido-2-oxohexyl)-[4-[(10S,13R)-3-[[(Z)-hexadec-7-enoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
• PubChem CID: 58079726
• Molecular Formula: C119H207N9O29
• Molecular Weight: 2228.00 g/mol
• Exact Mass: 2226.50
• IUPAC Name: [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[9-[(6-azido-2-oxohexyl)-[4-[(10S,13R)-3-[[(Z)-hexadec-7-enoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
• SMILES: CCCCCCCC/C=C\CCCCCC(=O)NC1CC[C@@]2(C)C(CCC3C4CCC(C(C)CCC(=O)N(CC(=O)CCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOC5OC(COC(C)=O)C(C)C(C)C5C)(COCCC(=O)NCCOCCOCCOC5OC(COC(C)=O)C(C)C(C)C5C)COCCC(=O)NCCOCCOCCOC5OC(COC(C)=O)C(C)C(C)C5C)CC(=O)CCCCN=[N+]=[N-])[C@@]4(C)CCC32)C1
• InChI: InChI=1S/C119H207N9O29/c1-17-18-19-20-21-22-23-24-25-26-27-28-32-38-111(137)125-98-46-51-117(15)97(75-98)41-42-101-103-44-43-102(118(103,16)52-47-104(101)117)84(2)40-45-113(139)128(77-100(133)37-34-35-53-124-127-120)76-99(132)36-31-29-30-33-39-112(138)126-119(81-146-57-48-108(134)121-54-60-140-63-66-143-69-72-149-114-91(9)85(3)88(6)105(155-114)78-152-94(12)129,82-147-58-49-109(135)122-55-61-141-64-67-144-70-73-150-115-92(10)86(4)89(7)106(156-115)79-153-95(13)130)83-148-59-50-110(136)123-56-62-142-65-68-145-71-74-151-116-93(11)87(5)90(8)107(157-116)80-154-96(14)131/h24-25,84-93,97-98,101-107,114-116H,17-23,26-83H2,1-16H3,(H,121,134)(H,122,135)(H,123,136)(H,125,137)(H,126,138)/b25-24-/t84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,97?,98?,101?,102?,103?,104?,105?,106?,107?,114?,115?,116?,117-,118+,119?/m0/s1
• InChIKey: YXVIEMVBVONKMC-QEYZSCHASA-N
• XLogP: 16.75
• TPSA: 466.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 86
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2228.00
LogP ≤ 5	16.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[9-[(6-azido-2-oxohexyl)-[4-[(10S,13R)-3-[[(Z)-hexadec-7-enoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The IUPAC name of [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[9-[(6-azido-2-oxohexyl)-[4-[(10S,13R)-3-[[(Z)-hexadec-7-enoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (CID 58079726) is [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[9-[(6-azido-2-oxohexyl)-[4-[(10S,13R)-3-[[(Z)-hexadec-7-enoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

What is the SMILES notation for [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[9-[(6-azido-2-oxohexyl)-[4-[(10S,13R)-3-[[(Z)-hexadec-7-enoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The canonical SMILES for [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[9-[(6-azido-2-oxohexyl)-[4-[(10S,13R)-3-[[(Z)-hexadec-7-enoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is CCCCCCCC/C=C\CCCCCC(=O)NC1CC[C@@]2(C)C(CCC3C4CCC(C(C)CCC(=O)N(CC(=O)CCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOC5OC(COC(C)=O)C(C)C(C)C5C)(COCCC(=O)NCCOCCOCCOC5OC(COC(C)=O)C(C)C(C)C5C)COCCC(=O)NCCOCCOCCOC5OC(COC(C)=O)C(C)C(C)C5C)CC(=O)CCCCN=[N+]=[N-])[C@@]4(C)CCC32)C1.

What is the InChIKey of [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[9-[(6-azido-2-oxohexyl)-[4-[(10S,13R)-3-[[(Z)-hexadec-7-enoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The InChIKey is YXVIEMVBVONKMC-QEYZSCHASA-N. The full InChI is InChI=1S/C119H207N9O29/c1-17-18-19-20-21-22-23-24-25-26-27-28-32-38-111(137)125-98-46-51-117(15)97(75-98)41-42-101-103-44-43-102(118(103,16)52-47-104(101)117)84(2)40-45-113(139)128(77-100(133)37-34-35-53-124-127-120)76-99(132)36-31-29-30-33-39-112(138)126-119(81-146-57-48-108(134)121-54-60-140-63-66-143-69-72-149-114-91(9)85(3)88(6)105(155-114)78-152-94(12)129,82-147-58-49-109(135)122-55-61-141-64-67-144-70-73-150-115-92(10)86(4)89(7)106(156-115)79-153-95(13)130)83-148-59-50-110(136)123-56-62-142-65-68-145-71-74-151-116-93(11)87(5)90(8)107(157-116)80-154-96(14)131/h24-25,84-93,97-98,101-107,114-116H,17-23,26-83H2,1-16H3,(H,121,134)(H,122,135)(H,123,136)(H,125,137)(H,126,138)/b25-24-/t84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,97?,98?,101?,102?,103?,104?,105?,106?,107?,114?,115?,116?,117-,118+,119?/m0/s1.

What are the key properties of [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[9-[(6-azido-2-oxohexyl)-[4-[(10S,13R)-3-[[(Z)-hexadec-7-enoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[9-[(6-azido-2-oxohexyl)-[4-[(10S,13R)-3-[[(Z)-hexadec-7-enoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate has a molecular weight of 2228.00 g/mol, XLogP of 16.75, 86 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[9-[(6-azido-2-oxohexyl)-[4-[(10S,13R)-3-[[(Z)-hexadec-7-enoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 58079726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).