2-[2-[2-[2-[2-[2-[[3-[2-[[(5S)-9-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-7-oxononyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[2-[2-[2-[2-[2-[[3-[2-[[(5S)-9-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-7-oxononyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid

2-[2-[2-[2-[2-[2-[[3-[2-[[(5S)-9-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-7-oxononyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid (PubChem CID 158748225) has the molecular formula C109H159N12O25P and a molecular weight of 2068.50 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[[3-[2-[[(5S)-9-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-7-oxononyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid.

Molecular Properties

Compound Name	2-[2-[2-[2-[2-[2-[[3-[2-[[(5S)-9-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-7-oxononyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
PubChem CID	158748225
Molecular Formula	C109H159N12O25P
Molecular Weight	2068.50 g/mol
Exact Mass	2067.13
IUPAC Name	2-[2-[2-[2-[2-[2-[[3-[2-[[(5S)-9-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-7-oxononyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
SMILES	Cc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC6CCCCC/C(=N\CCOCCOCCOCCOCCOCCP(=O)(O)O)C6=NN)CC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N6Cc7ccccc7C#Cc7ccccc76)C(C)C)ccc5CC[C@@H]34)[C@@H]1CC2
InChI	InChI=1S/C109H159N12O25P/c1-75(2)97(102(130)116-89(27-17-48-114-105(110)133)100(128)117-90(73-122)101(129)115-83-37-34-79-36-40-94-107(5,87(79)71-83)44-20-46-109(94,7)104(132)119-103(131)108(6)45-19-43-106(4)86-69-76(3)30-31-78(86)35-39-93(106)108)118-99(127)81(23-15-16-47-113-95(125)74-146-92-29-10-8-9-26-88(98(92)120-111)112-49-52-139-55-58-142-61-62-143-63-64-144-65-66-145-67-68-147(134,135)136)70-85(124)42-51-138-54-57-141-60-59-140-56-53-137-50-18-25-84(123)38-41-96(126)121-72-82-24-12-11-21-77(82)32-33-80-22-13-14-28-91(80)121/h11-14,21-22,24,28,30-31,34,37,69,71,75,81,89-90,92-94,97,122H,8-10,15-20,23,25-27,29,35-36,38-68,70,72-74,111H2,1-7H3,(H,113,125)(H,115,129)(H,116,130)(H,117,128)(H,118,127)(H3,110,114,133)(H,119,131,132)(H2,134,135,136)/b112-88+,120-98?/t81-,89-,90-,92?,93+,94+,97-,106+,107+,108-,109-/m0/s1
InChIKey	WFWXWETYWDJBLB-CFDPHKPJSA-N
XLogP	9.61
TPSA	522.04 Å²
H-Bond Donors	12
H-Bond Acceptors	26
Rotatable Bonds	63
Heavy Atoms	147
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2068.50
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[2-[2-[[3-[2-[[(5S)-9-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-7-oxononyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[[3-[2-[[(5S)-9-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-7-oxononyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?

The IUPAC name of 2-[2-[2-[2-[2-[2-[[3-[2-[[(5S)-9-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-7-oxononyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid (CID 158748225) is 2-[2-[2-[2-[2-[2-[[3-[2-[[(5S)-9-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-7-oxononyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[[3-[2-[[(5S)-9-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-7-oxononyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[[3-[2-[[(5S)-9-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-7-oxononyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid is Cc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC6CCCCC/C(=N\CCOCCOCCOCCOCCOCCP(=O)(O)O)C6=NN)CC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N6Cc7ccccc7C#Cc7ccccc76)C(C)C)ccc5CC[C@@H]34)[C@@H]1CC2.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[[3-[2-[[(5S)-9-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-7-oxononyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?

The InChIKey is WFWXWETYWDJBLB-CFDPHKPJSA-N. The full InChI is InChI=1S/C109H159N12O25P/c1-75(2)97(102(130)116-89(27-17-48-114-105(110)133)100(128)117-90(73-122)101(129)115-83-37-34-79-36-40-94-107(5,87(79)71-83)44-20-46-109(94,7)104(132)119-103(131)108(6)45-19-43-106(4)86-69-76(3)30-31-78(86)35-39-93(106)108)118-99(127)81(23-15-16-47-113-95(125)74-146-92-29-10-8-9-26-88(98(92)120-111)112-49-52-139-55-58-142-61-62-143-63-64-144-65-66-145-67-68-147(134,135)136)70-85(124)42-51-138-54-57-141-60-59-140-56-53-137-50-18-25-84(123)38-41-96(126)121-72-82-24-12-11-21-77(82)32-33-80-22-13-14-28-91(80)121/h11-14,21-22,24,28,30-31,34,37,69,71,75,81,89-90,92-94,97,122H,8-10,15-20,23,25-27,29,35-36,38-68,70,72-74,111H2,1-7H3,(H,113,125)(H,115,129)(H,116,130)(H,117,128)(H,118,127)(H3,110,114,133)(H,119,131,132)(H2,134,135,136)/b112-88+,120-98?/t81-,89-,90-,92?,93+,94+,97-,106+,107+,108-,109-/m0/s1.

What are the key properties of 2-[2-[2-[2-[2-[2-[[3-[2-[[(5S)-9-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-7-oxononyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[[3-[2-[[(5S)-9-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-7-oxononyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid is sourced from PubChem (CID 158748225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).