[(3R,10S,13R,17R)-17-[(2R)-5-[[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-oxononyl]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

C112H196N4O28 — CID 158349042

About [(3R,10S,13R,17R)-17-[(2R)-5-[[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-oxononyl]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-[[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-oxononyl]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 158349042) has the molecular formula C112H196N4O28 and a molecular weight of 2046.80 g/mol. Its IUPAC name is [(3R,10S,13R,17R)-17-[(2R)-5-[[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-oxononyl]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-[[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-oxononyl]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: 158349042
• Molecular Formula: C112H196N4O28
• Molecular Weight: 2046.80 g/mol
• Exact Mass: 2045.40
• IUPAC Name: [(3R,10S,13R,17R)-17-[(2R)-5-[[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-oxononyl]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)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/C112H196N4O28/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-62-116-109(134)141-89-54-59-110(6)83(71-89)49-50-90-92-52-51-91(111(92,7)60-55-93(90)110)79(2)48-53-98(126)113-61-35-25-30-46-88(124)72-112(76-135-68-56-86(122)42-28-23-26-40-84(120)44-31-36-65-138-106-80(3)100(128)103(131)94(73-117)142-106,77-136-69-57-87(123)43-29-24-27-41-85(121)45-32-37-66-139-107-81(4)101(129)104(132)95(74-118)143-107)78-137-70-58-99(127)115-64-39-63-114-97(125)47-33-38-67-140-108-82(5)102(130)105(133)96(75-119)144-108/h15-16,79-83,89-96,100-108,117-119,128-133H,8-14,17-78H2,1-7H3,(H,113,126)(H,114,125)(H,115,127)(H,116,134)/b16-15-/t79-,80?,81?,82?,83?,89-,90?,91-,92?,93?,94?,95?,96?,100?,101?,102?,103?,104?,105?,106?,107?,108?,110+,111-,112?/m1/s1
• InChIKey: GSBZCOGEGSCVLO-JGDNTUHOSA-N
• XLogP: 14.62
• TPSA: 476.12 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 81
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2046.80
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

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-[[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-oxononyl]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-[[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-oxononyl]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 158349042) is [(3R,10S,13R,17R)-17-[(2R)-5-[[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-oxononyl]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-[[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-oxononyl]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-[[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-oxononyl]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)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-[[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-oxononyl]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 GSBZCOGEGSCVLO-JGDNTUHOSA-N. The full InChI is InChI=1S/C112H196N4O28/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-62-116-109(134)141-89-54-59-110(6)83(71-89)49-50-90-92-52-51-91(111(92,7)60-55-93(90)110)79(2)48-53-98(126)113-61-35-25-30-46-88(124)72-112(76-135-68-56-86(122)42-28-23-26-40-84(120)44-31-36-65-138-106-80(3)100(128)103(131)94(73-117)142-106,77-136-69-57-87(123)43-29-24-27-41-85(121)45-32-37-66-139-107-81(4)101(129)104(132)95(74-118)143-107)78-137-70-58-99(127)115-64-39-63-114-97(125)47-33-38-67-140-108-82(5)102(130)105(133)96(75-119)144-108/h15-16,79-83,89-96,100-108,117-119,128-133H,8-14,17-78H2,1-7H3,(H,113,126)(H,114,125)(H,115,127)(H,116,134)/b16-15-/t79-,80?,81?,82?,83?,89-,90?,91-,92?,93?,94?,95?,96?,100?,101?,102?,103?,104?,105?,106?,107?,108?,110+,111-,112?/m1/s1.

What are the key properties of [(3R,10S,13R,17R)-17-[(2R)-5-[[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-oxononyl]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-[[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-oxononyl]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 2046.80 g/mol, XLogP of 14.62, 81 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,10S,13R,17R)-17-[(2R)-5-[[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-oxononyl]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 158349042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).