(Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[2-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[6-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-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

C121H217N9O39 — CID 167677713

About (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[2-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[6-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-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

(Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[2-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[6-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-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 167677713) has the molecular formula C121H217N9O39 and a molecular weight of 2422.09 g/mol. Its IUPAC name is (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[2-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[6-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-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: (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[2-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[6-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-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: 167677713
• Molecular Formula: C121H217N9O39
• Molecular Weight: 2422.09 g/mol
• Exact Mass: 2420.53
• IUPAC Name: (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[2-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[6-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-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]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)N(CC(=O)NCCCCCC(=O)N2C[C@H](CO)C[C@H]2CO)CC(=O)NCCOCCOCCOCCOCCC(=O)NC(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2C)(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2C)COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2C)C1
• InChI: InChI=1S/C121H217N9O39/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26-104(139)127-92-34-40-119(6)91(74-92)29-30-94-96-32-31-95(120(96,7)41-35-97(94)119)86(2)28-33-108(143)129(76-106(141)122-42-25-22-24-27-109(144)130-75-90(78-131)73-93(130)79-132)77-107(142)126-46-54-155-56-61-157-66-65-156-60-55-151-47-39-105(140)128-121(83-161-48-36-101(136)123-43-51-152-57-62-158-67-70-164-116-87(3)110(145)113(148)98(80-133)167-116,84-162-49-37-102(137)124-44-52-153-58-63-159-68-71-165-117-88(4)111(146)114(149)99(81-134)168-117)85-163-50-38-103(138)125-45-53-154-59-64-160-69-72-166-118-89(5)112(147)115(150)100(82-135)169-118/h15-16,86-100,110-118,131-135,145-150H,8-14,17-85H2,1-7H3,(H,122,141)(H,123,136)(H,124,137)(H,125,138)(H,126,142)(H,127,139)(H,128,140)/b16-15-/t86-,87?,88?,89?,90-,91?,92+,93+,94?,95-,96?,97?,98?,99?,100?,110?,111?,112?,113?,114?,115?,116?,117?,118?,119+,120-,121?/m1/s1
• InChIKey: QWJDUXKXIBUKQC-GORIWHBZSA-N
• XLogP: 3.66
• TPSA: 642.22 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 39
• Rotatable Bonds: 96
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2422.09
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	39

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 (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[2-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[6-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-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 (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[2-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[6-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-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 167677713) is (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[2-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[6-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-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 (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[2-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[6-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-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 (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[2-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[6-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-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]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)N(CC(=O)NCCCCCC(=O)N2C[C@H](CO)C[C@H]2CO)CC(=O)NCCOCCOCCOCCOCCC(=O)NC(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2C)(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2C)COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2C)C1.

What is the InChIKey of (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[2-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[6-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-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 QWJDUXKXIBUKQC-GORIWHBZSA-N. The full InChI is InChI=1S/C121H217N9O39/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26-104(139)127-92-34-40-119(6)91(74-92)29-30-94-96-32-31-95(120(96,7)41-35-97(94)119)86(2)28-33-108(143)129(76-106(141)122-42-25-22-24-27-109(144)130-75-90(78-131)73-93(130)79-132)77-107(142)126-46-54-155-56-61-157-66-65-156-60-55-151-47-39-105(140)128-121(83-161-48-36-101(136)123-43-51-152-57-62-158-67-70-164-116-87(3)110(145)113(148)98(80-133)167-116,84-162-49-37-102(137)124-44-52-153-58-63-159-68-71-165-117-88(4)111(146)114(149)99(81-134)168-117)85-163-50-38-103(138)125-45-53-154-59-64-160-69-72-166-118-89(5)112(147)115(150)100(82-135)169-118/h15-16,86-100,110-118,131-135,145-150H,8-14,17-85H2,1-7H3,(H,122,141)(H,123,136)(H,124,137)(H,125,138)(H,126,142)(H,127,139)(H,128,140)/b16-15-/t86-,87?,88?,89?,90-,91?,92+,93+,94?,95-,96?,97?,98?,99?,100?,110?,111?,112?,113?,114?,115?,116?,117?,118?,119+,120-,121?/m1/s1.

What are the key properties of (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[2-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[6-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-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?

(Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[2-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[6-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-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 2422.09 g/mol, XLogP of 3.66, 96 rotatable bonds, 18 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[2-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[6-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-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 167677713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).