1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]heptane-1,4-dione;6-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid

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

C107H152N8O23S — CID 161138823

IUPAC1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]heptane-1,4-dione;6-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid

SMILESCC(C)[C@H](NC(=O)[C@H](C)CCCCNC(=O)COC1CCCCCc2c1nnn2CCOCCOCCOCCOCCC(=O)CCCS(=O)(=O)O)C(=O)C[C@@H](C)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(O)ccc5CC[C@@H]34)[C@@H]1CC2.CCC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21

InChIInChI=1S/C74H111N7O16S.C33H41NO7/c1-49(2)65(77-67(86)50(3)17-12-13-34-75-64(85)48-97-61-20-11-9-10-19-59-66(61)79-80-81(59)35-37-94-39-41-96-43-42-95-40-38-93-36-29-55(82)18-14-44-98(90,91)92)60(84)45-51(4)68(87)76-54-25-21-52-23-27-62-71(5,57(52)46-54)30-15-32-73(62,7)69(88)78-70(89)74(8)33-16-31-72(6)58-47-56(83)26-22-53(58)24-28-63(72)74;1-2-30(35)17-19-39-21-23-41-25-24-40-22-20-38-18-7-11-31(36)15-16-33(37)34-26-29-10-4-3-8-27(29)13-14-28-9-5-6-12-32(28)34/h21-22,25-26,46-47,49-51,61-63,65,83H,9-20,23-24,27-45,48H2,1-8H3,(H,75,85)(H,76,87)(H,77,86)(H,78,88,89)(H,90,91,92);3-6,8-10,12H,2,7,11,15-26H2,1H3/t50-,51-,61?,62-,63-,65+,71-,72-,73+,74+;/m1./s1

InChIKeyUNDUQJWAFZLBBL-XCLBVTSRSA-N

MW1950.49 g/mol

LogP14.01

Rot. Bonds57

About 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]heptane-1,4-dione;6-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid

1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]heptane-1,4-dione;6-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid (PubChem CID 161138823) has the molecular formula C107H152N8O23S and a molecular weight of 1950.49 g/mol. Its IUPAC name is 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]heptane-1,4-dione;6-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid.

Molecular Properties

Compound Name	1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]heptane-1,4-dione;6-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid
PubChem CID	161138823
Molecular Formula	C107H152N8O23S
Molecular Weight	1950.49 g/mol
Exact Mass	1949.07
IUPAC Name	1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]heptane-1,4-dione;6-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid
SMILES	CC(C)[C@H](NC(=O)[C@H](C)CCCCNC(=O)COC1CCCCCc2c1nnn2CCOCCOCCOCCOCCC(=O)CCCS(=O)(=O)O)C(=O)C[C@@H](C)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(O)ccc5CC[C@@H]34)[C@@H]1CC2.CCC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChI	InChI=1S/C74H111N7O16S.C33H41NO7/c1-49(2)65(77-67(86)50(3)17-12-13-34-75-64(85)48-97-61-20-11-9-10-19-59-66(61)79-80-81(59)35-37-94-39-41-96-43-42-95-40-38-93-36-29-55(82)18-14-44-98(90,91)92)60(84)45-51(4)68(87)76-54-25-21-52-23-27-62-71(5,57(52)46-54)30-15-32-73(62,7)69(88)78-70(89)74(8)33-16-31-72(6)58-47-56(83)26-22-53(58)24-28-63(72)74;1-2-30(35)17-19-39-21-23-41-25-24-40-22-20-38-18-7-11-31(36)15-16-33(37)34-26-29-10-4-3-8-27(29)13-14-28-9-5-6-12-32(28)34/h21-22,25-26,46-47,49-51,61-63,65,83H,9-20,23-24,27-45,48H2,1-8H3,(H,75,85)(H,76,87)(H,77,86)(H,78,88,89)(H,90,91,92);3-6,8-10,12H,2,7,11,15-26H2,1H3/t50-,51-,61?,62-,63-,65+,71-,72-,73+,74+;/m1./s1
InChIKey	UNDUQJWAFZLBBL-XCLBVTSRSA-N
XLogP	14.01
TPSA	410.44 Å²
H-Bond Donors	6
H-Bond Acceptors	25
Rotatable Bonds	57
Heavy Atoms	139
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1950.49
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]heptane-1,4-dione;6-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]heptane-1,4-dione;6-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid?

The IUPAC name of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]heptane-1,4-dione;6-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid (CID 161138823) is 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]heptane-1,4-dione;6-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid.

What is the SMILES notation for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]heptane-1,4-dione;6-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid?

The canonical SMILES for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]heptane-1,4-dione;6-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid is CC(C)[C@H](NC(=O)[C@H](C)CCCCNC(=O)COC1CCCCCc2c1nnn2CCOCCOCCOCCOCCC(=O)CCCS(=O)(=O)O)C(=O)C[C@@H](C)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(O)ccc5CC[C@@H]34)[C@@H]1CC2.CCC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21.

What is the InChIKey of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]heptane-1,4-dione;6-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid?

The InChIKey is UNDUQJWAFZLBBL-XCLBVTSRSA-N. The full InChI is InChI=1S/C74H111N7O16S.C33H41NO7/c1-49(2)65(77-67(86)50(3)17-12-13-34-75-64(85)48-97-61-20-11-9-10-19-59-66(61)79-80-81(59)35-37-94-39-41-96-43-42-95-40-38-93-36-29-55(82)18-14-44-98(90,91)92)60(84)45-51(4)68(87)76-54-25-21-52-23-27-62-71(5,57(52)46-54)30-15-32-73(62,7)69(88)78-70(89)74(8)33-16-31-72(6)58-47-56(83)26-22-53(58)24-28-63(72)74;1-2-30(35)17-19-39-21-23-41-25-24-40-22-20-38-18-7-11-31(36)15-16-33(37)34-26-29-10-4-3-8-27(29)13-14-28-9-5-6-12-32(28)34/h21-22,25-26,46-47,49-51,61-63,65,83H,9-20,23-24,27-45,48H2,1-8H3,(H,75,85)(H,76,87)(H,77,86)(H,78,88,89)(H,90,91,92);3-6,8-10,12H,2,7,11,15-26H2,1H3/t50-,51-,61?,62-,63-,65+,71-,72-,73+,74+;/m1./s1.

What are the key properties of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]heptane-1,4-dione;6-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid?

Where does this data come from?

All data for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]heptane-1,4-dione;6-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid is sourced from PubChem (CID 161138823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).