(2S)-2-amino-N-[2-[(4R,5S,6S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]-N-[3-(dimethylamino)propyl]propanamide

C39H70N4O8 — CID 177475626

About (2S)-2-amino-N-[2-[(4R,5S,6S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]-N-[3-(dimethylamino)propyl]propanamide

(2S)-2-amino-N-[2-[(4R,5S,6S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]-N-[3-(dimethylamino)propyl]propanamide (PubChem CID 177475626) has the molecular formula C39H70N4O8 and a molecular weight of 723.01 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[(4R,5S,6S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]-N-[3-(dimethylamino)propyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-[(4R,5S,6S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]-N-[3-(dimethylamino)propyl]propanamide
• PubChem CID: 177475626
• Molecular Formula: C39H70N4O8
• Molecular Weight: 723.01 g/mol
• Exact Mass: 722.52
• IUPAC Name: (2S)-2-amino-N-[2-[(4R,5S,6S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]-N-[3-(dimethylamino)propyl]propanamide
• SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(CCN(CCCN(C)C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C
• InChI: InChI=1S/C39H70N4O8/c1-12-34-26(4)20-24(2)14-15-32(44)25(3)21-30(16-19-43(38(48)29(7)40)18-13-17-41(8)9)37(28(6)33(45)23-35(46)50-34)51-39-36(47)31(42(10)11)22-27(5)49-39/h14-15,20,25-31,33-34,36-37,39,45,47H,12-13,16-19,21-23,40H2,1-11H3/b15-14+,24-20+/t25-,26+,27-,28+,29+,30?,31+,33-,34-,36-,37-,39+/m1/s1
• InChIKey: IMYCTGQFQWAFBO-DYGPIBEFSA-N
• XLogP: 3.39
• TPSA: 155.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.01
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[(4R,5S,6S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]-N-[3-(dimethylamino)propyl]propanamide?

The IUPAC name of (2S)-2-amino-N-[2-[(4R,5S,6S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]-N-[3-(dimethylamino)propyl]propanamide (CID 177475626) is (2S)-2-amino-N-[2-[(4R,5S,6S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]-N-[3-(dimethylamino)propyl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[2-[(4R,5S,6S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]-N-[3-(dimethylamino)propyl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[2-[(4R,5S,6S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]-N-[3-(dimethylamino)propyl]propanamide is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(CCN(CCCN(C)C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C.

What is the InChIKey of (2S)-2-amino-N-[2-[(4R,5S,6S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]-N-[3-(dimethylamino)propyl]propanamide?

The InChIKey is IMYCTGQFQWAFBO-DYGPIBEFSA-N. The full InChI is InChI=1S/C39H70N4O8/c1-12-34-26(4)20-24(2)14-15-32(44)25(3)21-30(16-19-43(38(48)29(7)40)18-13-17-41(8)9)37(28(6)33(45)23-35(46)50-34)51-39-36(47)31(42(10)11)22-27(5)49-39/h14-15,20,25-31,33-34,36-37,39,45,47H,12-13,16-19,21-23,40H2,1-11H3/b15-14+,24-20+/t25-,26+,27-,28+,29+,30?,31+,33-,34-,36-,37-,39+/m1/s1.

What are the key properties of (2S)-2-amino-N-[2-[(4R,5S,6S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]-N-[3-(dimethylamino)propyl]propanamide?

(2S)-2-amino-N-[2-[(4R,5S,6S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]-N-[3-(dimethylamino)propyl]propanamide has a molecular weight of 723.01 g/mol, XLogP of 3.39, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-[(4R,5S,6S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethyl]-N-[3-(dimethylamino)propyl]propanamide is sourced from PubChem (CID 177475626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).