[(3R,10S,13R,17R)-17-[(2R)-5-[[10-[2-[8,8-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-9-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-oxononoxy]ethoxy]-6-oxodecyl]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] N-[(Z)-octadec-9-enyl]carbamate

C124H218N4O31 — CID 157132754

About [(3R,10S,13R,17R)-17-[(2R)-5-[[10-[2-[8,8-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-9-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-oxononoxy]ethoxy]-6-oxodecyl]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] N-[(Z)-octadec-9-enyl]carbamate

[(3R,10S,13R,17R)-17-[(2R)-5-[[10-[2-[8,8-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-9-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-oxononoxy]ethoxy]-6-oxodecyl]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] N-[(Z)-octadec-9-enyl]carbamate (PubChem CID 157132754) has the molecular formula C124H218N4O31 and a molecular weight of 2261.11 g/mol. Its IUPAC name is [(3R,10S,13R,17R)-17-[(2R)-5-[[10-[2-[8,8-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-9-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-oxononoxy]ethoxy]-6-oxodecyl]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] N-[(Z)-octadec-9-enyl]carbamate.

Molecular Properties

• Compound Name: [(3R,10S,13R,17R)-17-[(2R)-5-[[10-[2-[8,8-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-9-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-oxononoxy]ethoxy]-6-oxodecyl]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] N-[(Z)-octadec-9-enyl]carbamate
• PubChem CID: 157132754
• Molecular Formula: C124H218N4O31
• Molecular Weight: 2261.11 g/mol
• Exact Mass: 2259.56
• IUPAC Name: [(3R,10S,13R,17R)-17-[(2R)-5-[[10-[2-[8,8-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-9-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-oxononoxy]ethoxy]-6-oxodecyl]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] N-[(Z)-octadec-9-enyl]carbamate
• 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(CO)C(O)C(O)C2C)(COCCC(=O)CCCCCC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)C1
• InChI: InChI=1S/C124H218N4O31/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-37-69-128-121(147)156-101-61-66-122(6)94(82-101)56-57-102-104-59-58-103(123(104,7)67-62-105(102)122)90(2)55-60-110(139)125-68-38-25-31-47-97(134)50-33-40-73-149-81-80-148-72-39-26-32-53-100(137)83-124(87-150-77-63-98(135)48-29-23-27-45-95(132)51-34-41-74-153-118-91(3)112(141)115(144)106(84-129)157-118,88-151-78-64-99(136)49-30-24-28-46-96(133)52-35-42-75-154-119-92(4)113(142)116(145)107(85-130)158-119)89-152-79-65-111(140)127-71-44-70-126-109(138)54-36-43-76-155-120-93(5)114(143)117(146)108(86-131)159-120/h15-16,90-94,101-108,112-120,129-131,141-146H,8-14,17-89H2,1-7H3,(H,125,139)(H,126,138)(H,127,140)(H,128,147)/b16-15-/t90-,91?,92?,93?,94?,101-,102?,103-,104?,105?,106?,107?,108?,112?,113?,114?,115?,116?,117?,118?,119?,120?,122+,123-,124?/m1/s1
• InChIKey: AJGOWDDAVUCZOQ-PDMHLHKOSA-N
• XLogP: 16.96
• TPSA: 511.65 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 95
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2261.11
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

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 [(3R,10S,13R,17R)-17-[(2R)-5-[[10-[2-[8,8-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-9-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-oxononoxy]ethoxy]-6-oxodecyl]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] N-[(Z)-octadec-9-enyl]carbamate?

The IUPAC name of [(3R,10S,13R,17R)-17-[(2R)-5-[[10-[2-[8,8-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-9-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-oxononoxy]ethoxy]-6-oxodecyl]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] N-[(Z)-octadec-9-enyl]carbamate (CID 157132754) is [(3R,10S,13R,17R)-17-[(2R)-5-[[10-[2-[8,8-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-9-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-oxononoxy]ethoxy]-6-oxodecyl]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] N-[(Z)-octadec-9-enyl]carbamate.

What is the SMILES notation for [(3R,10S,13R,17R)-17-[(2R)-5-[[10-[2-[8,8-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-9-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-oxononoxy]ethoxy]-6-oxodecyl]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] N-[(Z)-octadec-9-enyl]carbamate?

The canonical SMILES for [(3R,10S,13R,17R)-17-[(2R)-5-[[10-[2-[8,8-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-9-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-oxononoxy]ethoxy]-6-oxodecyl]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] N-[(Z)-octadec-9-enyl]carbamate 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(CO)C(O)C(O)C2C)(COCCC(=O)CCCCCC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)C1.

What is the InChIKey of [(3R,10S,13R,17R)-17-[(2R)-5-[[10-[2-[8,8-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-9-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-oxononoxy]ethoxy]-6-oxodecyl]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] N-[(Z)-octadec-9-enyl]carbamate?

The InChIKey is AJGOWDDAVUCZOQ-PDMHLHKOSA-N. The full InChI is InChI=1S/C124H218N4O31/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-37-69-128-121(147)156-101-61-66-122(6)94(82-101)56-57-102-104-59-58-103(123(104,7)67-62-105(102)122)90(2)55-60-110(139)125-68-38-25-31-47-97(134)50-33-40-73-149-81-80-148-72-39-26-32-53-100(137)83-124(87-150-77-63-98(135)48-29-23-27-45-95(132)51-34-41-74-153-118-91(3)112(141)115(144)106(84-129)157-118,88-151-78-64-99(136)49-30-24-28-46-96(133)52-35-42-75-154-119-92(4)113(142)116(145)107(85-130)158-119)89-152-79-65-111(140)127-71-44-70-126-109(138)54-36-43-76-155-120-93(5)114(143)117(146)108(86-131)159-120/h15-16,90-94,101-108,112-120,129-131,141-146H,8-14,17-89H2,1-7H3,(H,125,139)(H,126,138)(H,127,140)(H,128,147)/b16-15-/t90-,91?,92?,93?,94?,101-,102?,103-,104?,105?,106?,107?,108?,112?,113?,114?,115?,116?,117?,118?,119?,120?,122+,123-,124?/m1/s1.

What are the key properties of [(3R,10S,13R,17R)-17-[(2R)-5-[[10-[2-[8,8-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-9-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-oxononoxy]ethoxy]-6-oxodecyl]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] N-[(Z)-octadec-9-enyl]carbamate?

[(3R,10S,13R,17R)-17-[(2R)-5-[[10-[2-[8,8-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-9-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-oxononoxy]ethoxy]-6-oxodecyl]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] N-[(Z)-octadec-9-enyl]carbamate has a molecular weight of 2261.11 g/mol, XLogP of 16.96, 95 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,10S,13R,17R)-17-[(2R)-5-[[10-[2-[8,8-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-9-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-oxononoxy]ethoxy]-6-oxodecyl]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] N-[(Z)-octadec-9-enyl]carbamate is sourced from PubChem (CID 157132754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).