2-[2-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid

C117H173N16O28P — CID 160913931

About 2-[2-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid

2-[2-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid (PubChem CID 160913931) has the molecular formula C117H173N16O28P and a molecular weight of 2282.73 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
• PubChem CID: 160913931
• Molecular Formula: C117H173N16O28P
• Molecular Weight: 2282.73 g/mol
• Exact Mass: 2281.23
• IUPAC Name: 2-[2-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
• SMILES: CN/C1=C(\NN)c2ccccc2N(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](CCCCNC(=O)COC2CCCCCC(NCCOCCOCCOCCOCCOCCP(=O)(O)O)=C2NN)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N[C@@H](CO)C(=O)Cc3ccc4c(c3)[C@@]3(C)CCC[C@](C)(C(=O)NC(=O)[C@@]5(C)CCC[C@]6(C)c7cc(O)ccc7CC[C@@H]56)[C@@H]3CC4)cc2)C(C)C)Cc2ccccc21
• InChI: InChI=1S/C117H173N16O28P/c1-78(2)104(96(137)72-83(21-17-48-125-112(118)146)108(142)126-85-35-29-79(30-36-85)76-161-113(147)128-93(75-134)95(136)71-80-28-31-81-33-38-98-114(3,89(81)70-80)43-18-45-116(98,5)110(144)130-111(145)117(6)46-19-44-115(4)90-73-86(135)37-32-82(90)34-39-99(115)117)129-109(143)92(25-15-16-47-123-102(140)77-160-97-27-10-8-9-24-91(107(97)132-120)122-49-52-152-55-58-155-62-63-157-64-65-158-66-67-159-68-69-162(148,149)150)127-101(139)42-51-151-54-57-154-60-61-156-59-56-153-53-50-124-100(138)40-41-103(141)133-74-84-20-11-12-22-87(84)105(121-7)106(131-119)88-23-13-14-26-94(88)133/h11-14,20,22-23,26,28-32,35-37,70,73,78,83,92-93,97-99,104,121-122,131-132,134-135H,8-10,15-19,21,24-25,27,33-34,38-69,71-72,74-77,119-120H2,1-7H3,(H,123,140)(H,124,138)(H,126,142)(H,127,139)(H,128,147)(H,129,143)(H3,118,125,146)(H,130,144,145)(H2,148,149,150)/b106-105-,107-91?/t83-,92-,93+,97?,98-,99-,104+,114-,115-,116+,117+/m1/s1
• InChIKey: ISFBAVXXRLYOCK-XNKRQTNCSA-N
• XLogP: 8.31
• TPSA: 630.02 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 32
• Rotatable Bonds: 70
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2282.73
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	32

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-[[3-[2-[[(5R)-6-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?

The IUPAC name of 2-[2-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid (CID 160913931) is 2-[2-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid is CN/C1=C(\NN)c2ccccc2N(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](CCCCNC(=O)COC2CCCCCC(NCCOCCOCCOCCOCCOCCP(=O)(O)O)=C2NN)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N[C@@H](CO)C(=O)Cc3ccc4c(c3)[C@@]3(C)CCC[C@](C)(C(=O)NC(=O)[C@@]5(C)CCC[C@]6(C)c7cc(O)ccc7CC[C@@H]56)[C@@H]3CC4)cc2)C(C)C)Cc2ccccc21.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?

The InChIKey is ISFBAVXXRLYOCK-XNKRQTNCSA-N. The full InChI is InChI=1S/C117H173N16O28P/c1-78(2)104(96(137)72-83(21-17-48-125-112(118)146)108(142)126-85-35-29-79(30-36-85)76-161-113(147)128-93(75-134)95(136)71-80-28-31-81-33-38-98-114(3,89(81)70-80)43-18-45-116(98,5)110(144)130-111(145)117(6)46-19-44-115(4)90-73-86(135)37-32-82(90)34-39-99(115)117)129-109(143)92(25-15-16-47-123-102(140)77-160-97-27-10-8-9-24-91(107(97)132-120)122-49-52-152-55-58-155-62-63-157-64-65-158-66-67-159-68-69-162(148,149)150)127-101(139)42-51-151-54-57-154-60-61-156-59-56-153-53-50-124-100(138)40-41-103(141)133-74-84-20-11-12-22-87(84)105(121-7)106(131-119)88-23-13-14-26-94(88)133/h11-14,20,22-23,26,28-32,35-37,70,73,78,83,92-93,97-99,104,121-122,131-132,134-135H,8-10,15-19,21,24-25,27,33-34,38-69,71-72,74-77,119-120H2,1-7H3,(H,123,140)(H,124,138)(H,126,142)(H,127,139)(H,128,147)(H,129,143)(H3,118,125,146)(H,130,144,145)(H2,148,149,150)/b106-105-,107-91?/t83-,92-,93+,97?,98-,99-,104+,114-,115-,116+,117+/m1/s1.

What are the key properties of 2-[2-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?

2-[2-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid has a molecular weight of 2282.73 g/mol, XLogP of 8.31, 70 rotatable bonds, 19 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid is sourced from PubChem (CID 160913931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).