(4R)-4-[(7S,8S,10R)-5-[2-[4-[7-[1-[2-[[17-[(2R)-5-(butylamino)-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[chloro(methyl)amino]ethyl]carbazol-2-yl]triazol-1-yl]acetyl]oxy-2,8,14-trimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid

C75H106ClN9O7 — CID 155485843

About (4R)-4-[(7S,8S,10R)-5-[2-[4-[7-[1-[2-[[17-[(2R)-5-(butylamino)-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[chloro(methyl)amino]ethyl]carbazol-2-yl]triazol-1-yl]acetyl]oxy-2,8,14-trimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid

(4R)-4-[(7S,8S,10R)-5-[2-[4-[7-[1-[2-[[17-[(2R)-5-(butylamino)-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[chloro(methyl)amino]ethyl]carbazol-2-yl]triazol-1-yl]acetyl]oxy-2,8,14-trimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid (PubChem CID 155485843) has the molecular formula C75H106ClN9O7 and a molecular weight of 1281.18 g/mol. Its IUPAC name is (4R)-4-[(7S,8S,10R)-5-[2-[4-[7-[1-[2-[[17-[(2R)-5-(butylamino)-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[chloro(methyl)amino]ethyl]carbazol-2-yl]triazol-1-yl]acetyl]oxy-2,8,14-trimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(7S,8S,10R)-5-[2-[4-[7-[1-[2-[[17-[(2R)-5-(butylamino)-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[chloro(methyl)amino]ethyl]carbazol-2-yl]triazol-1-yl]acetyl]oxy-2,8,14-trimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid
• PubChem CID: 155485843
• Molecular Formula: C75H106ClN9O7
• Molecular Weight: 1281.18 g/mol
• Exact Mass: 1279.79
• IUPAC Name: (4R)-4-[(7S,8S,10R)-5-[2-[4-[7-[1-[2-[[17-[(2R)-5-(butylamino)-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[chloro(methyl)amino]ethyl]carbazol-2-yl]triazol-1-yl]acetyl]oxy-2,8,14-trimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid
• SMILES: CCCCNC(=O)CC[C@@H](C)C1CCC2C3CCC4CC(OC(=O)Cn5cc(-c6ccc7c8ccc(-c9cn(CC(=O)OC%10CCC%11(C)C%12CCC%13(C)C(CC%13[C@H](C)CCC(=O)O)[C@@H]%12C[C@H](C)[C@@H]%11C%10)nn9)cc8n(CCN(C)Cl)c7c6)nn5)CCC4(C)C3CCC21C
• InChI: InChI=1S/C75H106ClN9O7/c1-10-11-32-77-68(86)22-12-45(2)57-20-21-58-55-19-16-50-38-51(24-28-72(50,5)59(55)26-30-73(57,58)6)91-70(89)43-83-41-64(78-80-83)48-14-17-53-54-18-15-49(37-67(54)85(66(53)36-48)34-33-82(9)76)65-42-84(81-79-65)44-71(90)92-52-25-29-74(7)60-27-31-75(8)62(46(3)13-23-69(87)88)40-63(75)56(60)35-47(4)61(74)39-52/h14-15,17-18,36-37,41-42,45-47,50-52,55-63H,10-13,16,19-35,38-40,43-44H2,1-9H3,(H,77,86)(H,87,88)/t45-,46-,47+,50?,51?,52?,55?,56-,57?,58?,59?,60?,61+,62?,63?,72?,73?,74?,75?/m1/s1
• InChIKey: IJLQDJYKGICZTH-VAQVFKAISA-N
• XLogP: 15.23
• TPSA: 188.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.18
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(7S,8S,10R)-5-[2-[4-[7-[1-[2-[[17-[(2R)-5-(butylamino)-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[chloro(methyl)amino]ethyl]carbazol-2-yl]triazol-1-yl]acetyl]oxy-2,8,14-trimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid?

The IUPAC name of (4R)-4-[(7S,8S,10R)-5-[2-[4-[7-[1-[2-[[17-[(2R)-5-(butylamino)-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[chloro(methyl)amino]ethyl]carbazol-2-yl]triazol-1-yl]acetyl]oxy-2,8,14-trimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid (CID 155485843) is (4R)-4-[(7S,8S,10R)-5-[2-[4-[7-[1-[2-[[17-[(2R)-5-(butylamino)-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[chloro(methyl)amino]ethyl]carbazol-2-yl]triazol-1-yl]acetyl]oxy-2,8,14-trimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid.

What is the SMILES notation for (4R)-4-[(7S,8S,10R)-5-[2-[4-[7-[1-[2-[[17-[(2R)-5-(butylamino)-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[chloro(methyl)amino]ethyl]carbazol-2-yl]triazol-1-yl]acetyl]oxy-2,8,14-trimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid?

The canonical SMILES for (4R)-4-[(7S,8S,10R)-5-[2-[4-[7-[1-[2-[[17-[(2R)-5-(butylamino)-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[chloro(methyl)amino]ethyl]carbazol-2-yl]triazol-1-yl]acetyl]oxy-2,8,14-trimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid is CCCCNC(=O)CC[C@@H](C)C1CCC2C3CCC4CC(OC(=O)Cn5cc(-c6ccc7c8ccc(-c9cn(CC(=O)OC%10CCC%11(C)C%12CCC%13(C)C(CC%13[C@H](C)CCC(=O)O)[C@@H]%12C[C@H](C)[C@@H]%11C%10)nn9)cc8n(CCN(C)Cl)c7c6)nn5)CCC4(C)C3CCC21C.

What is the InChIKey of (4R)-4-[(7S,8S,10R)-5-[2-[4-[7-[1-[2-[[17-[(2R)-5-(butylamino)-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[chloro(methyl)amino]ethyl]carbazol-2-yl]triazol-1-yl]acetyl]oxy-2,8,14-trimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid?

The InChIKey is IJLQDJYKGICZTH-VAQVFKAISA-N. The full InChI is InChI=1S/C75H106ClN9O7/c1-10-11-32-77-68(86)22-12-45(2)57-20-21-58-55-19-16-50-38-51(24-28-72(50,5)59(55)26-30-73(57,58)6)91-70(89)43-83-41-64(78-80-83)48-14-17-53-54-18-15-49(37-67(54)85(66(53)36-48)34-33-82(9)76)65-42-84(81-79-65)44-71(90)92-52-25-29-74(7)60-27-31-75(8)62(46(3)13-23-69(87)88)40-63(75)56(60)35-47(4)61(74)39-52/h14-15,17-18,36-37,41-42,45-47,50-52,55-63H,10-13,16,19-35,38-40,43-44H2,1-9H3,(H,77,86)(H,87,88)/t45-,46-,47+,50?,51?,52?,55?,56-,57?,58?,59?,60?,61+,62?,63?,72?,73?,74?,75?/m1/s1.

What are the key properties of (4R)-4-[(7S,8S,10R)-5-[2-[4-[7-[1-[2-[[17-[(2R)-5-(butylamino)-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[chloro(methyl)amino]ethyl]carbazol-2-yl]triazol-1-yl]acetyl]oxy-2,8,14-trimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid?

(4R)-4-[(7S,8S,10R)-5-[2-[4-[7-[1-[2-[[17-[(2R)-5-(butylamino)-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[chloro(methyl)amino]ethyl]carbazol-2-yl]triazol-1-yl]acetyl]oxy-2,8,14-trimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid has a molecular weight of 1281.18 g/mol, XLogP of 15.23, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(7S,8S,10R)-5-[2-[4-[7-[1-[2-[[17-[(2R)-5-(butylamino)-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[chloro(methyl)amino]ethyl]carbazol-2-yl]triazol-1-yl]acetyl]oxy-2,8,14-trimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid is sourced from PubChem (CID 155485843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).