(3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-prop-2-ynyl-1-oxa-6-azacyclopentadecan-15-one

C40H72N2O12 — CID 177478981

About (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-prop-2-ynyl-1-oxa-6-azacyclopentadecan-15-one

(3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-prop-2-ynyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 177478981) has the molecular formula C40H72N2O12 and a molecular weight of 773.02 g/mol. Its IUPAC name is (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-prop-2-ynyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-prop-2-ynyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 177478981
• Molecular Formula: C40H72N2O12
• Molecular Weight: 773.02 g/mol
• Exact Mass: 772.51
• IUPAC Name: (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-prop-2-ynyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: C#CCN1C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)OC(CC)[C@@](C)(O)[C@H](O)[C@H]1C
• InChI: InChI=1S/C40H72N2O12/c1-15-17-42-21-22(3)19-38(9,47)35(54-37-31(43)28(41(12)13)18-23(4)50-37)24(5)32(53-30-20-39(10,49-14)34(45)27(8)51-30)25(6)36(46)52-29(16-2)40(11,48)33(44)26(42)7/h1,22-35,37,43-45,47-48H,16-21H2,2-14H3/t22-,23-,24+,25-,26-,27+,28+,29?,30+,31-,32+,33-,34+,35-,37+,38-,39-,40-/m1/s1
• InChIKey: LWLQVPFJQMZVED-RJQLTHDDSA-N
• XLogP: 1.90
• TPSA: 180.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.02
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-prop-2-ynyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-prop-2-ynyl-1-oxa-6-azacyclopentadecan-15-one (CID 177478981) is (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-prop-2-ynyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-prop-2-ynyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-prop-2-ynyl-1-oxa-6-azacyclopentadecan-15-one is C#CCN1C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)OC(CC)[C@@](C)(O)[C@H](O)[C@H]1C.

What is the InChIKey of (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-prop-2-ynyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is LWLQVPFJQMZVED-RJQLTHDDSA-N. The full InChI is InChI=1S/C40H72N2O12/c1-15-17-42-21-22(3)19-38(9,47)35(54-37-31(43)28(41(12)13)18-23(4)50-37)24(5)32(53-30-20-39(10,49-14)34(45)27(8)51-30)25(6)36(46)52-29(16-2)40(11,48)33(44)26(42)7/h1,22-35,37,43-45,47-48H,16-21H2,2-14H3/t22-,23-,24+,25-,26-,27+,28+,29?,30+,31-,32+,33-,34+,35-,37+,38-,39-,40-/m1/s1.

What are the key properties of (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-prop-2-ynyl-1-oxa-6-azacyclopentadecan-15-one?

(3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-prop-2-ynyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 773.02 g/mol, XLogP of 1.90, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-prop-2-ynyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 177478981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).