[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-[[(4R)-4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-(2-oxohex-5-ynyl)amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;prop-2-yn-1-amine;hydrate

C124H215N7O30 — CID 158865158

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-[[(4R)-4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-(2-oxohex-5-ynyl)amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;prop-2-yn-1-amine;hydrate

[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-[[(4R)-4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-(2-oxohex-5-ynyl)amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;prop-2-yn-1-amine;hydrate (PubChem CID 158865158) has the molecular formula C124H215N7O30 and a molecular weight of 2284.10 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-[[(4R)-4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-(2-oxohex-5-ynyl)amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;prop-2-yn-1-amine;hydrate.

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-[[(4R)-4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-(2-oxohex-5-ynyl)amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;prop-2-yn-1-amine;hydrate
• PubChem CID: 158865158
• Molecular Formula: C124H215N7O30
• Molecular Weight: 2284.10 g/mol
• Exact Mass: 2282.55
• 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-[[(4R)-4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-(2-oxohex-5-ynyl)amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;prop-2-yn-1-amine;hydrate
• SMILES: C#CCCC(=O)CN(CC(=O)CCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOC1OC(COC(C)=O)C(C)C(C)C1C)(COCCC(=O)NCCOCCOCCOC1OC(COC(C)=O)C(C)C(C)C1C)COCCC(=O)NCCOCCOCCOC1OC(COC(C)=O)C(C)C(C)C1C)C(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4C[C@@H](NC(=O)CCCCCCC/C=C\CCCCCCCC)CC[C@]4(C)C3CC[C@@]21C.C#CCN.O
• InChI: InChI=1S/C121H208N6O29.C3H5N.H2O/c1-18-20-22-23-24-25-26-27-28-29-30-31-32-33-37-41-113(136)125-100-49-54-119(16)99(77-100)44-45-103-105-47-46-104(120(105,17)55-50-106(103)119)86(3)43-48-115(138)127(78-101(131)39-21-19-2)79-102(132)40-36-34-35-38-42-114(137)126-121(83-145-59-51-110(133)122-56-62-139-65-68-142-71-74-148-116-93(10)87(4)90(7)107(154-116)80-151-96(13)128,84-146-60-52-111(134)123-57-63-140-66-69-143-72-75-149-117-94(11)88(5)91(8)108(155-117)81-152-97(14)129)85-147-61-53-112(135)124-58-64-141-67-70-144-73-76-150-118-95(12)89(6)92(9)109(156-118)82-153-98(15)130;1-2-3-4;/h2,27-28,86-95,99-100,103-109,116-118H,18,20-26,29-85H2,1,3-17H3,(H,122,133)(H,123,134)(H,124,135)(H,125,136)(H,126,137);1H,3-4H2;1H2/b28-27-;;/t86-,87?,88?,89?,90?,91?,92?,93?,94?,95?,99?,100+,103?,104-,105?,106?,107?,108?,109?,116?,117?,118?,119+,120-,121?;;/m1../s1
• InChIKey: MAIPTMNBZZOANG-BRZVRFHWSA-N
• XLogP: 15.22
• TPSA: 474.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 85
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2284.10
LogP ≤ 5	15.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

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'}, {'alert_name': 'triple_bond', '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-[[(4R)-4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-(2-oxohex-5-ynyl)amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;prop-2-yn-1-amine;hydrate?

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-[[(4R)-4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-(2-oxohex-5-ynyl)amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;prop-2-yn-1-amine;hydrate (CID 158865158) 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-[[(4R)-4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-(2-oxohex-5-ynyl)amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;prop-2-yn-1-amine;hydrate.

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-[[(4R)-4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-(2-oxohex-5-ynyl)amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;prop-2-yn-1-amine;hydrate?

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-[[(4R)-4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-(2-oxohex-5-ynyl)amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;prop-2-yn-1-amine;hydrate is C#CCCC(=O)CN(CC(=O)CCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOC1OC(COC(C)=O)C(C)C(C)C1C)(COCCC(=O)NCCOCCOCCOC1OC(COC(C)=O)C(C)C(C)C1C)COCCC(=O)NCCOCCOCCOC1OC(COC(C)=O)C(C)C(C)C1C)C(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4C[C@@H](NC(=O)CCCCCCC/C=C\CCCCCCCC)CC[C@]4(C)C3CC[C@@]21C.C#CCN.O.

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-[[(4R)-4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-(2-oxohex-5-ynyl)amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;prop-2-yn-1-amine;hydrate?

The InChIKey is MAIPTMNBZZOANG-BRZVRFHWSA-N. The full InChI is InChI=1S/C121H208N6O29.C3H5N.H2O/c1-18-20-22-23-24-25-26-27-28-29-30-31-32-33-37-41-113(136)125-100-49-54-119(16)99(77-100)44-45-103-105-47-46-104(120(105,17)55-50-106(103)119)86(3)43-48-115(138)127(78-101(131)39-21-19-2)79-102(132)40-36-34-35-38-42-114(137)126-121(83-145-59-51-110(133)122-56-62-139-65-68-142-71-74-148-116-93(10)87(4)90(7)107(154-116)80-151-96(13)128,84-146-60-52-111(134)123-57-63-140-66-69-143-72-75-149-117-94(11)88(5)91(8)108(155-117)81-152-97(14)129)85-147-61-53-112(135)124-58-64-141-67-70-144-73-76-150-118-95(12)89(6)92(9)109(156-118)82-153-98(15)130;1-2-3-4;/h2,27-28,86-95,99-100,103-109,116-118H,18,20-26,29-85H2,1,3-17H3,(H,122,133)(H,123,134)(H,124,135)(H,125,136)(H,126,137);1H,3-4H2;1H2/b28-27-;;/t86-,87?,88?,89?,90?,91?,92?,93?,94?,95?,99?,100+,103?,104-,105?,106?,107?,108?,109?,116?,117?,118?,119+,120-,121?;;/m1../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-[[(4R)-4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-(2-oxohex-5-ynyl)amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;prop-2-yn-1-amine;hydrate?

[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-[[(4R)-4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-(2-oxohex-5-ynyl)amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;prop-2-yn-1-amine;hydrate has a molecular weight of 2284.10 g/mol, XLogP of 15.22, 85 rotatable bonds, 6 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-[[(4R)-4-[(3S,10S,13R,17R)-10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-(2-oxohex-5-ynyl)amino]-8-oxononanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;prop-2-yn-1-amine;hydrate is sourced from PubChem (CID 158865158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).