(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-sulfanylidene-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C50H80N6O10S — CID 89308300

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-sulfanylidene-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-sulfanylidene-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 89308300) has the molecular formula C50H80N6O10S and a molecular weight of 957.29 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-sulfanylidene-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-sulfanylidene-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 89308300
• Molecular Formula: C50H80N6O10S
• Molecular Weight: 957.29 g/mol
• Exact Mass: 956.57
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-sulfanylidene-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCn5cccc(O)c5=S)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C50H80N6O10S/c1-11-41-50(8,63)44(60)35(6)53(9)28-31(2)27-49(7,62)45(33(4)42(58)34(5)47(61)65-41)66-48-43(59)39(26-32(3)64-48)54(10)29-36-19-21-37(22-20-36)38-30-56(52-51-38)25-16-14-12-13-15-23-55-24-17-18-40(57)46(55)67/h17-22,24,30-35,39,41-45,48,57-60,62-63H,11-16,23,25-29H2,1-10H3/t31-,32-,33+,34-,35-,39+,41-,42+,43-,44-,45-,48+,49-,50-/m1/s1
• InChIKey: AZNZPNDNNCTVMC-DERZMRLLSA-N
• XLogP: 5.69
• TPSA: 208.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	957.29
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-sulfanylidene-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-sulfanylidene-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 89308300) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-sulfanylidene-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-sulfanylidene-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-sulfanylidene-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCn5cccc(O)c5=S)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-sulfanylidene-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is AZNZPNDNNCTVMC-DERZMRLLSA-N. The full InChI is InChI=1S/C50H80N6O10S/c1-11-41-50(8,63)44(60)35(6)53(9)28-31(2)27-49(7,62)45(33(4)42(58)34(5)47(61)65-41)66-48-43(59)39(26-32(3)64-48)54(10)29-36-19-21-37(22-20-36)38-30-56(52-51-38)25-16-14-12-13-15-23-55-24-17-18-40(57)46(55)67/h17-22,24,30-35,39,41-45,48,57-60,62-63H,11-16,23,25-29H2,1-10H3/t31-,32-,33+,34-,35-,39+,41-,42+,43-,44-,45-,48+,49-,50-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-sulfanylidene-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-sulfanylidene-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 957.29 g/mol, XLogP of 5.69, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-sulfanylidene-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 89308300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).