(Z)-N-[(3S,10S,13R)-17-[5-[[9-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-[[1-[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]-3-[6-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]-3-oxohexoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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

C123H219N7O39 — CID 158000633

About (Z)-N-[(3S,10S,13R)-17-[5-[[9-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-[[1-[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]-3-[6-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]-3-oxohexoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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

(Z)-N-[(3S,10S,13R)-17-[5-[[9-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-[[1-[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]-3-[6-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]-3-oxohexoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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 158000633) has the molecular formula C123H219N7O39 and a molecular weight of 2420.11 g/mol. Its IUPAC name is (Z)-N-[(3S,10S,13R)-17-[5-[[9-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-[[1-[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]-3-[6-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]-3-oxohexoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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: (Z)-N-[(3S,10S,13R)-17-[5-[[9-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-[[1-[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]-3-[6-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]-3-oxohexoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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: 158000633
• Molecular Formula: C123H219N7O39
• Molecular Weight: 2420.11 g/mol
• Exact Mass: 2418.54
• IUPAC Name: (Z)-N-[(3S,10S,13R)-17-[5-[[9-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-[[1-[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]-3-[6-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]-3-oxohexoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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]1CC[C@@]2(C)C(CCC3C4CCC(C(C)CCC(=O)N(CC(=O)CCCCCCC(=O)N5C[C@H](CO)C[C@H]5CO)CC(=O)NCCOCCOCCOCCOCCC(=O)NC(COCCC(=O)CCCOCCOCCOC5OC(CO)C(O)C(O)C5C)(COCCC(=O)NCCOCCOCCOC5OC(CO)C(O)C(O)C5C)COCCC(=O)NCCOCCOCCOC5OC(CO)C(O)C(O)C5C)[C@@]4(C)CCC32)C1
• InChI: InChI=1S/C123H219N7O39/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-30-107(140)127-94-38-44-121(6)93(76-94)33-34-98-100-36-35-99(122(100,7)45-39-101(98)121)88(2)32-37-110(143)129(78-97(137)28-24-22-23-26-31-111(144)130-77-92(80-131)75-95(130)81-132)79-109(142)126-48-56-155-59-64-157-68-67-156-63-58-152-51-43-108(141)128-123(85-161-50-40-96(136)29-27-49-151-57-62-158-69-72-164-118-89(3)112(145)115(148)102(82-133)167-118,86-162-52-41-105(138)124-46-54-153-60-65-159-70-73-165-119-90(4)113(146)116(149)103(83-134)168-119)87-163-53-42-106(139)125-47-55-154-61-66-160-71-74-166-120-91(5)114(147)117(150)104(84-135)169-120/h15-16,88-95,98-104,112-120,131-135,145-150H,8-14,17-87H2,1-7H3,(H,124,138)(H,125,139)(H,126,142)(H,127,140)(H,128,141)/b16-15-/t88?,89?,90?,91?,92-,93?,94+,95+,98?,99?,100?,101?,102?,103?,104?,112?,113?,114?,115?,116?,117?,118?,119?,120?,121+,122-,123?/m1/s1
• InChIKey: JXSZXCAXRJIZNX-BKRCWPTPSA-N
• XLogP: 6.13
• TPSA: 618.16 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 39
• Rotatable Bonds: 98
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2420.11
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	16
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)-17-[5-[[9-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-[[1-[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]-3-[6-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]-3-oxohexoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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 (Z)-N-[(3S,10S,13R)-17-[5-[[9-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-[[1-[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]-3-[6-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]-3-oxohexoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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 158000633) is (Z)-N-[(3S,10S,13R)-17-[5-[[9-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-[[1-[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]-3-[6-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]-3-oxohexoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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 (Z)-N-[(3S,10S,13R)-17-[5-[[9-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-[[1-[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]-3-[6-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]-3-oxohexoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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 (Z)-N-[(3S,10S,13R)-17-[5-[[9-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-[[1-[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]-3-[6-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]-3-oxohexoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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]1CC[C@@]2(C)C(CCC3C4CCC(C(C)CCC(=O)N(CC(=O)CCCCCCC(=O)N5C[C@H](CO)C[C@H]5CO)CC(=O)NCCOCCOCCOCCOCCC(=O)NC(COCCC(=O)CCCOCCOCCOC5OC(CO)C(O)C(O)C5C)(COCCC(=O)NCCOCCOCCOC5OC(CO)C(O)C(O)C5C)COCCC(=O)NCCOCCOCCOC5OC(CO)C(O)C(O)C5C)[C@@]4(C)CCC32)C1.

What is the InChIKey of (Z)-N-[(3S,10S,13R)-17-[5-[[9-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-[[1-[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]-3-[6-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]-3-oxohexoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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 JXSZXCAXRJIZNX-BKRCWPTPSA-N. The full InChI is InChI=1S/C123H219N7O39/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-30-107(140)127-94-38-44-121(6)93(76-94)33-34-98-100-36-35-99(122(100,7)45-39-101(98)121)88(2)32-37-110(143)129(78-97(137)28-24-22-23-26-31-111(144)130-77-92(80-131)75-95(130)81-132)79-109(142)126-48-56-155-59-64-157-68-67-156-63-58-152-51-43-108(141)128-123(85-161-50-40-96(136)29-27-49-151-57-62-158-69-72-164-118-89(3)112(145)115(148)102(82-133)167-118,86-162-52-41-105(138)124-46-54-153-60-65-159-70-73-165-119-90(4)113(146)116(149)103(83-134)168-119)87-163-53-42-106(139)125-47-55-154-61-66-160-71-74-166-120-91(5)114(147)117(150)104(84-135)169-120/h15-16,88-95,98-104,112-120,131-135,145-150H,8-14,17-87H2,1-7H3,(H,124,138)(H,125,139)(H,126,142)(H,127,140)(H,128,141)/b16-15-/t88?,89?,90?,91?,92-,93?,94+,95+,98?,99?,100?,101?,102?,103?,104?,112?,113?,114?,115?,116?,117?,118?,119?,120?,121+,122-,123?/m1/s1.

What are the key properties of (Z)-N-[(3S,10S,13R)-17-[5-[[9-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-[[1-[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]-3-[6-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]-3-oxohexoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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?

(Z)-N-[(3S,10S,13R)-17-[5-[[9-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-[[1-[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]-3-[6-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]-3-oxohexoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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 2420.11 g/mol, XLogP of 6.13, 98 rotatable bonds, 16 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(3S,10S,13R)-17-[5-[[9-[(2S,4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-[[1-[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]-3-[6-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]-3-oxohexoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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 158000633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).