(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-[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]-2-[[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]methyl]-3-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]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;yttrium

C124H222N8O39Y — CID 167539392

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-[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]-2-[[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]methyl]-3-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]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;yttrium

(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-[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]-2-[[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]methyl]-3-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]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;yttrium (PubChem CID 167539392) has the molecular formula C124H222N8O39Y and a molecular weight of 2538.06 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-[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]-2-[[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]methyl]-3-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]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;yttrium.

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-[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]-2-[[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]methyl]-3-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]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;yttrium
• PubChem CID: 167539392
• Molecular Formula: C124H222N8O39Y
• Molecular Weight: 2538.06 g/mol
• Exact Mass: 2536.47
• 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-[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]-2-[[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]methyl]-3-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]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;yttrium
• 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)CNCCOCCOCCOC5OC(CO)C(O)C(O)C5C)(COCCC(=O)CNCCOCCOCCOC5OC(CO)C(O)C(O)C5C)COCCC(=O)NCCOCCOCCOC5OC(CO)C(O)C(O)C5C)[C@@]4(C)CCC32)C1.[Y]
• InChI: InChI=1S/C124H222N8O39.Y/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-108(142)129-95-36-42-122(6)94(75-95)31-32-100-102-34-33-101(123(102,7)43-37-103(100)122)89(2)30-35-111(145)131(79-99(140)27-24-22-23-26-29-112(146)132-78-93(81-133)74-96(132)82-134)80-110(144)128-47-55-157-59-62-159-67-66-158-61-56-153-50-41-109(143)130-124(88-165-51-40-107(141)127-46-54-156-60-65-162-70-73-168-121-92(5)115(149)118(152)106(85-137)171-121,86-163-48-38-97(138)76-125-44-52-154-57-63-160-68-71-166-119-90(3)113(147)116(150)104(83-135)169-119)87-164-49-39-98(139)77-126-45-53-155-58-64-161-69-72-167-120-91(4)114(148)117(151)105(84-136)170-120;/h15-16,89-96,100-106,113-121,125-126,133-137,147-152H,8-14,17-88H2,1-7H3,(H,127,141)(H,128,144)(H,129,142)(H,130,143);/b16-15-;/t89?,90?,91?,92?,93-,94?,95+,96+,100?,101?,102?,103?,104?,105?,106?,113?,114?,115?,116?,117?,118?,119?,120?,121?,122+,123-,124?;/m1./s1
• InChIKey: TUIKUKMQQKFBRI-DYAJCMINSA-N
• XLogP: 4.98
• TPSA: 630.19 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 41
• Rotatable Bonds: 101
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2538.06
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	41

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-[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]-2-[[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]methyl]-3-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]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;yttrium?

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-[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]-2-[[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]methyl]-3-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]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;yttrium (CID 167539392) 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-[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]-2-[[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]methyl]-3-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]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;yttrium.

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-[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]-2-[[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]methyl]-3-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]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;yttrium?

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-[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]-2-[[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]methyl]-3-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]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;yttrium 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)CNCCOCCOCCOC5OC(CO)C(O)C(O)C5C)(COCCC(=O)CNCCOCCOCCOC5OC(CO)C(O)C(O)C5C)COCCC(=O)NCCOCCOCCOC5OC(CO)C(O)C(O)C5C)[C@@]4(C)CCC32)C1.[Y].

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-[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]-2-[[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]methyl]-3-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]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;yttrium?

The InChIKey is TUIKUKMQQKFBRI-DYAJCMINSA-N. The full InChI is InChI=1S/C124H222N8O39.Y/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-108(142)129-95-36-42-122(6)94(75-95)31-32-100-102-34-33-101(123(102,7)43-37-103(100)122)89(2)30-35-111(145)131(79-99(140)27-24-22-23-26-29-112(146)132-78-93(81-133)74-96(132)82-134)80-110(144)128-47-55-157-59-62-159-67-66-158-61-56-153-50-41-109(143)130-124(88-165-51-40-107(141)127-46-54-156-60-65-162-70-73-168-121-92(5)115(149)118(152)106(85-137)171-121,86-163-48-38-97(138)76-125-44-52-154-57-63-160-68-71-166-119-90(3)113(147)116(150)104(83-135)169-119)87-164-49-39-98(139)77-126-45-53-155-58-64-161-69-72-167-120-91(4)114(148)117(151)105(84-136)170-120;/h15-16,89-96,100-106,113-121,125-126,133-137,147-152H,8-14,17-88H2,1-7H3,(H,127,141)(H,128,144)(H,129,142)(H,130,143);/b16-15-;/t89?,90?,91?,92?,93-,94?,95+,96+,100?,101?,102?,103?,104?,105?,106?,113?,114?,115?,116?,117?,118?,119?,120?,121?,122+,123-,124?;/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-[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]-2-[[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]methyl]-3-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]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;yttrium?

(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-[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]-2-[[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]methyl]-3-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]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;yttrium has a molecular weight of 2538.06 g/mol, XLogP of 4.98, 101 rotatable bonds, 17 hydrogen bond donors, and 41 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-[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]-2-[[4-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxobutoxy]methyl]-3-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]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;yttrium is sourced from PubChem (CID 167539392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).