N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-[3-[[(2S,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-4-yl]-methylamino]propoxy]benzamide

C57H89N3O14 — CID 176927204

About N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-[3-[[(2S,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-4-yl]-methylamino]propoxy]benzamide

N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-[3-[[(2S,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-4-yl]-methylamino]propoxy]benzamide (PubChem CID 176927204) has the molecular formula C57H89N3O14 and a molecular weight of 1040.35 g/mol. Its IUPAC name is N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-[3-[[(2S,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-4-yl]-methylamino]propoxy]benzamide.

Molecular Properties

• Compound Name: N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-[3-[[(2S,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-4-yl]-methylamino]propoxy]benzamide
• PubChem CID: 176927204
• Molecular Formula: C57H89N3O14
• Molecular Weight: 1040.35 g/mol
• Exact Mass: 1039.63
• IUPAC Name: N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-[3-[[(2S,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-4-yl]-methylamino]propoxy]benzamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)CCCOc3ccc(C(=O)NCCN4CCc5ccccc54)cc3)C[C@@H](C)O2)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C57H89N3O14/c1-14-45-57(10,66)50(62)36(4)48(61)34(2)32-56(9,68-13)52(37(5)49(38(6)54(65)72-45)73-47-33-55(8,67-12)51(63)39(7)71-47)74-46-31-42(30-35(3)70-46)59(11)26-17-29-69-43-22-20-41(21-23-43)53(64)58-25-28-60-27-24-40-18-15-16-19-44(40)60/h15-16,18-23,34-39,42,45-47,49-52,62-63,66H,14,17,24-33H2,1-13H3,(H,58,64)/t34-,35-,36+,37+,38-,39+,42+,45-,46+,47?,49+,50-,51+,52-,55-,56-,57-/m1/s1
• InChIKey: MMLCAKSXYJUDIL-YQEFRRKASA-N
• XLogP: 6.10
• TPSA: 204.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.35
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-[3-[[(2S,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-4-yl]-methylamino]propoxy]benzamide?

The IUPAC name of N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-[3-[[(2S,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-4-yl]-methylamino]propoxy]benzamide (CID 176927204) is N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-[3-[[(2S,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-4-yl]-methylamino]propoxy]benzamide.

What is the SMILES notation for N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-[3-[[(2S,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-4-yl]-methylamino]propoxy]benzamide?

The canonical SMILES for N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-[3-[[(2S,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-4-yl]-methylamino]propoxy]benzamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)CCCOc3ccc(C(=O)NCCN4CCc5ccccc54)cc3)C[C@@H](C)O2)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-[3-[[(2S,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-4-yl]-methylamino]propoxy]benzamide?

The InChIKey is MMLCAKSXYJUDIL-YQEFRRKASA-N. The full InChI is InChI=1S/C57H89N3O14/c1-14-45-57(10,66)50(62)36(4)48(61)34(2)32-56(9,68-13)52(37(5)49(38(6)54(65)72-45)73-47-33-55(8,67-12)51(63)39(7)71-47)74-46-31-42(30-35(3)70-46)59(11)26-17-29-69-43-22-20-41(21-23-43)53(64)58-25-28-60-27-24-40-18-15-16-19-44(40)60/h15-16,18-23,34-39,42,45-47,49-52,62-63,66H,14,17,24-33H2,1-13H3,(H,58,64)/t34-,35-,36+,37+,38-,39+,42+,45-,46+,47?,49+,50-,51+,52-,55-,56-,57-/m1/s1.

What are the key properties of N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-[3-[[(2S,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-4-yl]-methylamino]propoxy]benzamide?

N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-[3-[[(2S,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-4-yl]-methylamino]propoxy]benzamide has a molecular weight of 1040.35 g/mol, XLogP of 6.10, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-[3-[[(2S,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-4-yl]-methylamino]propoxy]benzamide is sourced from PubChem (CID 176927204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).