(1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[(4-acetylpiperazin-1-yl)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione

C38H66N4O10 — CID 167701426

About (1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[(4-acetylpiperazin-1-yl)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione

(1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[(4-acetylpiperazin-1-yl)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione (PubChem CID 167701426) has the molecular formula C38H66N4O10 and a molecular weight of 738.96 g/mol. Its IUPAC name is (1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[(4-acetylpiperazin-1-yl)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione.

Molecular Properties

• Compound Name: (1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[(4-acetylpiperazin-1-yl)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione
• PubChem CID: 167701426
• Molecular Formula: C38H66N4O10
• Molecular Weight: 738.96 g/mol
• Exact Mass: 738.48
• IUPAC Name: (1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[(4-acetylpiperazin-1-yl)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione
• SMILES: CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](OC2OC(CN3CCN(C(C)=O)CC3)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2CC(=O)O[C@@]21C
• InChI: InChI=1S/C38H66N4O10/c1-12-30-38(8)28(18-31(44)52-38)25(5)39-20-22(2)19-37(7,48-11)34(23(3)32(45)24(4)35(47)50-30)51-36-33(46)29(40(9)10)17-27(49-36)21-41-13-15-42(16-14-41)26(6)43/h22-25,27-30,33-34,36,39,46H,12-21H2,1-11H3/t22-,23+,24?,25-,27?,28-,29?,30-,33?,34-,36?,37-,38+/m1/s1
• InChIKey: YLGXHBZDXLMLSC-SJFOZLQCSA-N
• XLogP: 1.85
• TPSA: 156.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.96
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[(4-acetylpiperazin-1-yl)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione?

The IUPAC name of (1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[(4-acetylpiperazin-1-yl)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione (CID 167701426) is (1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[(4-acetylpiperazin-1-yl)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione.

What is the SMILES notation for (1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[(4-acetylpiperazin-1-yl)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione?

The canonical SMILES for (1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[(4-acetylpiperazin-1-yl)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione is CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](OC2OC(CN3CCN(C(C)=O)CC3)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2CC(=O)O[C@@]21C.

What is the InChIKey of (1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[(4-acetylpiperazin-1-yl)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione?

The InChIKey is YLGXHBZDXLMLSC-SJFOZLQCSA-N. The full InChI is InChI=1S/C38H66N4O10/c1-12-30-38(8)28(18-31(44)52-38)25(5)39-20-22(2)19-37(7,48-11)34(23(3)32(45)24(4)35(47)50-30)51-36-33(46)29(40(9)10)17-27(49-36)21-41-13-15-42(16-14-41)26(6)43/h22-25,27-30,33-34,36,39,46H,12-21H2,1-11H3/t22-,23+,24?,25-,27?,28-,29?,30-,33?,34-,36?,37-,38+/m1/s1.

What are the key properties of (1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[(4-acetylpiperazin-1-yl)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione?

(1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[(4-acetylpiperazin-1-yl)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione has a molecular weight of 738.96 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[(4-acetylpiperazin-1-yl)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione is sourced from PubChem (CID 167701426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).