(2S)-N-[3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide

C50H83N3O14 — CID 25151528

About (2S)-N-[3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide

(2S)-N-[3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide (PubChem CID 25151528) has the molecular formula C50H83N3O14 and a molecular weight of 950.22 g/mol. Its IUPAC name is (2S)-N-[3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide
• PubChem CID: 25151528
• Molecular Formula: C50H83N3O14
• Molecular Weight: 950.22 g/mol
• Exact Mass: 949.59
• IUPAC Name: (2S)-N-[3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCNC(=O)[C@@H]3CCc4ccccc4N3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C50H83N3O14/c1-14-37-50(10,60)42(56)29(4)39(54)27(2)25-49(9,62-13)44(30(5)41(31(6)46(59)65-37)66-38-26-48(8,61-12)43(57)32(7)64-38)67-47-40(55)36(24-28(3)63-47)53(11)23-17-22-51-45(58)35-21-20-33-18-15-16-19-34(33)52-35/h15-16,18-19,27-32,35-38,40-44,47,52,55-57,60H,14,17,20-26H2,1-13H3,(H,51,58)/t27-,28-,29+,30+,31-,32+,35+,36+,37-,38+,40-,41+,42-,43+,44-,47+,48-,49-,50-/m1/s1
• InChIKey: XNSPUQWFZXVAET-WUWYEBMWSA-N
• XLogP: 3.74
• TPSA: 224.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.22
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	6
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 (2S)-N-[3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide?

The IUPAC name of (2S)-N-[3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide (CID 25151528) is (2S)-N-[3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide?

The canonical SMILES for (2S)-N-[3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCNC(=O)[C@@H]3CCc4ccccc4N3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2S)-N-[3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide?

The InChIKey is XNSPUQWFZXVAET-WUWYEBMWSA-N. The full InChI is InChI=1S/C50H83N3O14/c1-14-37-50(10,60)42(56)29(4)39(54)27(2)25-49(9,62-13)44(30(5)41(31(6)46(59)65-37)66-38-26-48(8,61-12)43(57)32(7)64-38)67-47-40(55)36(24-28(3)63-47)53(11)23-17-22-51-45(58)35-21-20-33-18-15-16-19-34(33)52-35/h15-16,18-19,27-32,35-38,40-44,47,52,55-57,60H,14,17,20-26H2,1-13H3,(H,51,58)/t27-,28-,29+,30+,31-,32+,35+,36+,37-,38+,40-,41+,42-,43+,44-,47+,48-,49-,50-/m1/s1.

What are the key properties of (2S)-N-[3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide?

(2S)-N-[3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide has a molecular weight of 950.22 g/mol, XLogP of 3.74, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,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]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide is sourced from PubChem (CID 25151528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).