N-[1-(butylamino)-3-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-1-oxopropan-2-yl]-N-methylbutanamide

C49H85N3O15 — CID 155554164

About N-[1-(butylamino)-3-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-1-oxopropan-2-yl]-N-methylbutanamide

N-[1-(butylamino)-3-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-1-oxopropan-2-yl]-N-methylbutanamide (PubChem CID 155554164) has the molecular formula C49H85N3O15 and a molecular weight of 956.22 g/mol. Its IUPAC name is N-[1-(butylamino)-3-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-1-oxopropan-2-yl]-N-methylbutanamide.

Molecular Properties

• Compound Name: N-[1-(butylamino)-3-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-1-oxopropan-2-yl]-N-methylbutanamide
• PubChem CID: 155554164
• Molecular Formula: C49H85N3O15
• Molecular Weight: 956.22 g/mol
• Exact Mass: 955.60
• IUPAC Name: N-[1-(butylamino)-3-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-1-oxopropan-2-yl]-N-methylbutanamide
• SMILES: CCCCNC(=O)C(C[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@H]2O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O)N(C)C(=O)CCC
• InChI: InChI=1S/C49H85N3O15/c1-14-17-21-50-47(60)34(52(11)38(55)18-15-2)24-32-23-28(5)35(53)20-19-27(4)22-33(26-63-49-46(62-13)45(61-12)42(58)31(8)65-49)37(16-3)66-39(56)25-36(54)29(6)44(32)67-48-43(59)40(51(9)10)41(57)30(7)64-48/h19-20,22,28-34,36-37,40-46,48-49,54,57-59H,14-18,21,23-26H2,1-13H3,(H,50,60)/b20-19+,27-22+/t28-,29+,30-,31+,32-,33-,34?,36-,37-,40+,41-,42+,43-,44-,45+,46+,48+,49+/m1/s1
• InChIKey: LHGVSDFFVOYJTO-GCVCGNSNSA-N
• XLogP: 2.91
• TPSA: 232.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.22
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
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-[1-(butylamino)-3-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-1-oxopropan-2-yl]-N-methylbutanamide?

The IUPAC name of N-[1-(butylamino)-3-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-1-oxopropan-2-yl]-N-methylbutanamide (CID 155554164) is N-[1-(butylamino)-3-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-1-oxopropan-2-yl]-N-methylbutanamide.

What is the SMILES notation for N-[1-(butylamino)-3-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-1-oxopropan-2-yl]-N-methylbutanamide?

The canonical SMILES for N-[1-(butylamino)-3-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-1-oxopropan-2-yl]-N-methylbutanamide is CCCCNC(=O)C(C[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@H]2O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O)N(C)C(=O)CCC.

What is the InChIKey of N-[1-(butylamino)-3-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-1-oxopropan-2-yl]-N-methylbutanamide?

The InChIKey is LHGVSDFFVOYJTO-GCVCGNSNSA-N. The full InChI is InChI=1S/C49H85N3O15/c1-14-17-21-50-47(60)34(52(11)38(55)18-15-2)24-32-23-28(5)35(53)20-19-27(4)22-33(26-63-49-46(62-13)45(61-12)42(58)31(8)65-49)37(16-3)66-39(56)25-36(54)29(6)44(32)67-48-43(59)40(51(9)10)41(57)30(7)64-48/h19-20,22,28-34,36-37,40-46,48-49,54,57-59H,14-18,21,23-26H2,1-13H3,(H,50,60)/b20-19+,27-22+/t28-,29+,30-,31+,32-,33-,34?,36-,37-,40+,41-,42+,43-,44-,45+,46+,48+,49+/m1/s1.

What are the key properties of N-[1-(butylamino)-3-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-1-oxopropan-2-yl]-N-methylbutanamide?

N-[1-(butylamino)-3-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-1-oxopropan-2-yl]-N-methylbutanamide has a molecular weight of 956.22 g/mol, XLogP of 2.91, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(butylamino)-3-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-1-oxopropan-2-yl]-N-methylbutanamide is sourced from PubChem (CID 155554164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).