N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-(2-propoxyethoxy)propanamide;(Z)-N-[(3S,5S,13R,17R)-17-[(2R)-5-[[2-[[6-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide

C127H228N12O42 — CID 165107143

About N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-(2-propoxyethoxy)propanamide;(Z)-N-[(3S,5S,13R,17R)-17-[(2R)-5-[[2-[[6-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide

N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-(2-propoxyethoxy)propanamide;(Z)-N-[(3S,5S,13R,17R)-17-[(2R)-5-[[2-[[6-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide (PubChem CID 165107143) has the molecular formula C127H228N12O42 and a molecular weight of 2595.26 g/mol. Its IUPAC name is N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-(2-propoxyethoxy)propanamide;(Z)-N-[(3S,5S,13R,17R)-17-[(2R)-5-[[2-[[6-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide.

Molecular Properties

• Compound Name: N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-(2-propoxyethoxy)propanamide;(Z)-N-[(3S,5S,13R,17R)-17-[(2R)-5-[[2-[[6-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide
• PubChem CID: 165107143
• Molecular Formula: C127H228N12O42
• Molecular Weight: 2595.26 g/mol
• Exact Mass: 2593.61
• IUPAC Name: N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-(2-propoxyethoxy)propanamide;(Z)-N-[(3S,5S,13R,17R)-17-[(2R)-5-[[2-[[6-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CCC2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)CCC(=O)N(CC(=O)NCCCCCC(=O)N4C[C@H](CO)C[C@H]4COC)CC(=O)NCCOCCOC)C3CC[C@H]2C1.CCCOCCOCCC(=O)NC(COCCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(COCCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)COCCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C64H113N5O9.C63H115N7O33/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-58(71)67-52-33-35-63(3)51(43-52)28-29-54-56-31-30-55(64(56,4)36-34-57(54)63)49(2)27-32-61(74)68(46-60(73)66-38-39-78-41-40-76-5)45-59(72)65-37-24-21-23-26-62(75)69-44-50(47-70)42-53(69)48-77-6;1-5-13-87-21-22-88-14-9-50(80)70-63(38-95-15-6-47(77)64-10-18-89-23-26-92-29-32-98-60-51(67-41(2)74)57(84)54(81)44(35-71)101-60,39-96-16-7-48(78)65-11-19-90-24-27-93-30-33-99-61-52(68-42(3)75)58(85)55(82)45(36-72)102-61)40-97-17-8-49(79)66-12-20-91-25-28-94-31-34-100-62-53(69-43(4)76)59(86)56(83)46(37-73)103-62/h14-15,49-57,70H,7-13,16-48H2,1-6H3,(H,65,72)(H,66,73)(H,67,71);44-46,51-62,71-73,81-86H,5-40H2,1-4H3,(H,64,77)(H,65,78)(H,66,79)(H,67,74)(H,68,75)(H,69,76)(H,70,80)/b15-14-;/t49-,50-,51+,52+,53+,54?,55-,56?,57?,63?,64-;/m1./s1
• InChIKey: ZIJJEWBJSMVTMC-WODYOTQXSA-N
• XLogP: 1.95
• TPSA: 718.52 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 42
• Rotatable Bonds: 99
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2595.26
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-(2-propoxyethoxy)propanamide;(Z)-N-[(3S,5S,13R,17R)-17-[(2R)-5-[[2-[[6-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide?

The IUPAC name of N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-(2-propoxyethoxy)propanamide;(Z)-N-[(3S,5S,13R,17R)-17-[(2R)-5-[[2-[[6-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide (CID 165107143) is N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-(2-propoxyethoxy)propanamide;(Z)-N-[(3S,5S,13R,17R)-17-[(2R)-5-[[2-[[6-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide.

What is the SMILES notation for N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-(2-propoxyethoxy)propanamide;(Z)-N-[(3S,5S,13R,17R)-17-[(2R)-5-[[2-[[6-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide?

The canonical SMILES for N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-(2-propoxyethoxy)propanamide;(Z)-N-[(3S,5S,13R,17R)-17-[(2R)-5-[[2-[[6-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CCC2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)CCC(=O)N(CC(=O)NCCCCCC(=O)N4C[C@H](CO)C[C@H]4COC)CC(=O)NCCOCCOC)C3CC[C@H]2C1.CCCOCCOCCC(=O)NC(COCCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(COCCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)COCCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-(2-propoxyethoxy)propanamide;(Z)-N-[(3S,5S,13R,17R)-17-[(2R)-5-[[2-[[6-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide?

The InChIKey is ZIJJEWBJSMVTMC-WODYOTQXSA-N. The full InChI is InChI=1S/C64H113N5O9.C63H115N7O33/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-58(71)67-52-33-35-63(3)51(43-52)28-29-54-56-31-30-55(64(56,4)36-34-57(54)63)49(2)27-32-61(74)68(46-60(73)66-38-39-78-41-40-76-5)45-59(72)65-37-24-21-23-26-62(75)69-44-50(47-70)42-53(69)48-77-6;1-5-13-87-21-22-88-14-9-50(80)70-63(38-95-15-6-47(77)64-10-18-89-23-26-92-29-32-98-60-51(67-41(2)74)57(84)54(81)44(35-71)101-60,39-96-16-7-48(78)65-11-19-90-24-27-93-30-33-99-61-52(68-42(3)75)58(85)55(82)45(36-72)102-61)40-97-17-8-49(79)66-12-20-91-25-28-94-31-34-100-62-53(69-43(4)76)59(86)56(83)46(37-73)103-62/h14-15,49-57,70H,7-13,16-48H2,1-6H3,(H,65,72)(H,66,73)(H,67,71);44-46,51-62,71-73,81-86H,5-40H2,1-4H3,(H,64,77)(H,65,78)(H,66,79)(H,67,74)(H,68,75)(H,69,76)(H,70,80)/b15-14-;/t49-,50-,51+,52+,53+,54?,55-,56?,57?,63?,64-;/m1./s1.

What are the key properties of N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-(2-propoxyethoxy)propanamide;(Z)-N-[(3S,5S,13R,17R)-17-[(2R)-5-[[2-[[6-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide?

N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-(2-propoxyethoxy)propanamide;(Z)-N-[(3S,5S,13R,17R)-17-[(2R)-5-[[2-[[6-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide has a molecular weight of 2595.26 g/mol, XLogP of 1.95, 99 rotatable bonds, 20 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-(2-propoxyethoxy)propanamide;(Z)-N-[(3S,5S,13R,17R)-17-[(2R)-5-[[2-[[6-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide is sourced from PubChem (CID 165107143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).