2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid

C117H181N16O29P — CID 162206492

About 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid

2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid (PubChem CID 162206492) has the molecular formula C117H181N16O29P and a molecular weight of 2306.79 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
• PubChem CID: 162206492
• Molecular Formula: C117H181N16O29P
• Molecular Weight: 2306.79 g/mol
• Exact Mass: 2305.29
• IUPAC Name: 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
• SMILES: CNCCOCCOCCOCCN/C1=C(\NN)c2ccccc2N(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](CCCCNC(=O)COC2CCCCCC3=C2NNN3CCOCCOCCOCCOCCOCCP(=O)(O)O)C(=O)N[C@H](C(=O)CC(CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)Cc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)[C@@H]2CC3)C(C)C)Cc2ccccc21
• InChI: InChI=1S/C117H181N16O29P/c1-81(2)105(97(137)76-85(21-17-44-124-113(118)146)109(142)126-93(79-134)96(136)75-82-28-29-83-31-34-99-114(3,90(83)74-82)39-18-41-116(99,5)111(144)128-112(145)117(6)42-19-40-115(4)91-77-87(135)33-30-84(91)32-35-100(115)117)127-110(143)92(24-15-16-43-121-103(140)80-162-98-27-10-8-9-26-95-108(98)130-131-133(95)48-53-154-58-63-158-66-67-159-68-69-160-70-71-161-72-73-163(147,148)149)125-102(139)38-49-150-54-59-155-64-65-157-61-56-152-51-46-122-101(138)36-37-104(141)132-78-86-20-11-12-22-88(86)106(107(129-119)89-23-13-14-25-94(89)132)123-47-52-153-57-62-156-60-55-151-50-45-120-7/h11-14,20,22-23,25,28-30,33,74,77,81,85,92-93,98-100,105,120,123,129-131,134-135H,8-10,15-19,21,24,26-27,31-32,34-73,75-76,78-80,119H2,1-7H3,(H,121,140)(H,122,138)(H,125,139)(H,126,142)(H,127,143)(H3,118,124,146)(H,128,144,145)(H2,147,148,149)/b107-106-/t85?,92-,93+,98?,99-,100-,105+,114-,115-,116+,117+/m1/s1
• InChIKey: ZSGKXAONTARUEI-BCESCDIQSA-N
• XLogP: 6.47
• TPSA: 608.63 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 34
• Rotatable Bonds: 77
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2306.79
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?

The IUPAC name of 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid (CID 162206492) is 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid is CNCCOCCOCCOCCN/C1=C(\NN)c2ccccc2N(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](CCCCNC(=O)COC2CCCCCC3=C2NNN3CCOCCOCCOCCOCCOCCP(=O)(O)O)C(=O)N[C@H](C(=O)CC(CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)Cc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)[C@@H]2CC3)C(C)C)Cc2ccccc21.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?

The InChIKey is ZSGKXAONTARUEI-BCESCDIQSA-N. The full InChI is InChI=1S/C117H181N16O29P/c1-81(2)105(97(137)76-85(21-17-44-124-113(118)146)109(142)126-93(79-134)96(136)75-82-28-29-83-31-34-99-114(3,90(83)74-82)39-18-41-116(99,5)111(144)128-112(145)117(6)42-19-40-115(4)91-77-87(135)33-30-84(91)32-35-100(115)117)127-110(143)92(24-15-16-43-121-103(140)80-162-98-27-10-8-9-26-95-108(98)130-131-133(95)48-53-154-58-63-158-66-67-159-68-69-160-70-71-161-72-73-163(147,148)149)125-102(139)38-49-150-54-59-155-64-65-157-61-56-152-51-46-122-101(138)36-37-104(141)132-78-86-20-11-12-22-88(86)106(107(129-119)89-23-13-14-25-94(89)132)123-47-52-153-57-62-156-60-55-151-50-45-120-7/h11-14,20,22-23,25,28-30,33,74,77,81,85,92-93,98-100,105,120,123,129-131,134-135H,8-10,15-19,21,24,26-27,31-32,34-73,75-76,78-80,119H2,1-7H3,(H,121,140)(H,122,138)(H,125,139)(H,126,142)(H,127,143)(H3,118,124,146)(H,128,144,145)(H2,147,148,149)/b107-106-/t85?,92-,93+,98?,99-,100-,105+,114-,115-,116+,117+/m1/s1.

What are the key properties of 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?

2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid has a molecular weight of 2306.79 g/mol, XLogP of 6.47, 77 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid is sourced from PubChem (CID 162206492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).