acetylene;(2R,5R,6S,7R,8R,11R,13R,14R,15S)-14-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,15-heptamethyl-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-3-one;(2R,3S,4R,5R,8R,10R,11R,12S,13Z)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadec-13-en-15-one

C62H114N4O16 — CID 160689788

About acetylene;(2R,5R,6S,7R,8R,11R,13R,14R,15S)-14-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,15-heptamethyl-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-3-one;(2R,3S,4R,5R,8R,10R,11R,12S,13Z)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadec-13-en-15-one

acetylene;(2R,5R,6S,7R,8R,11R,13R,14R,15S)-14-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,15-heptamethyl-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-3-one;(2R,3S,4R,5R,8R,10R,11R,12S,13Z)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadec-13-en-15-one (PubChem CID 160689788) has the molecular formula C62H114N4O16 and a molecular weight of 1171.61 g/mol. Its IUPAC name is acetylene;(2R,5R,6S,7R,8R,11R,13R,14R,15S)-14-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,15-heptamethyl-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-3-one;(2R,3S,4R,5R,8R,10R,11R,12S,13Z)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadec-13-en-15-one.

Molecular Properties

• Compound Name: acetylene;(2R,5R,6S,7R,8R,11R,13R,14R,15S)-14-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,15-heptamethyl-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-3-one;(2R,3S,4R,5R,8R,10R,11R,12S,13Z)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadec-13-en-15-one
• PubChem CID: 160689788
• Molecular Formula: C62H114N4O16
• Molecular Weight: 1171.61 g/mol
• Exact Mass: 1170.82
• IUPAC Name: acetylene;(2R,5R,6S,7R,8R,11R,13R,14R,15S)-14-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,15-heptamethyl-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-3-one;(2R,3S,4R,5R,8R,10R,11R,12S,13Z)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadec-13-en-15-one
• SMILES: C#C.CC[C@H]1OC(=O)/C(C)=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)C2O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C
• InChI: InChI=1S/2C30H56N2O8.C2H2/c1-12-22-30(8,36)25(34)20(6)32(11)15-16(2)14-29(7)26(18(4)24(40-29)19(5)27(35)38-22)39-28-23(33)21(31(9)10)13-17(3)37-28;1-12-23-30(8,37)25(34)21(6)32(11)16-17(2)15-29(7,36)26(18(3)13-19(4)27(35)39-23)40-28-24(33)22(31(9)10)14-20(5)38-28;1-2/h16-26,28,33-34,36H,12-15H2,1-11H3;13,17-18,20-26,28,33-34,36-37H,12,14-16H2,1-11H3;1-2H/b;19-13-;/t16-,17-,18+,19-,20-,21?,22-,23-,24?,25-,26-,28+,29-,30-;17-,18+,20-,21-,22?,23-,24-,25-,26-,28+,29-,30-;/m11./s1
• InChIKey: RPGGOIOKVGOTRN-ZFVBFVIJSA-N
• XLogP: 4.20
• TPSA: 253.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.61
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;(2R,5R,6S,7R,8R,11R,13R,14R,15S)-14-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,15-heptamethyl-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-3-one;(2R,3S,4R,5R,8R,10R,11R,12S,13Z)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadec-13-en-15-one?

The IUPAC name of acetylene;(2R,5R,6S,7R,8R,11R,13R,14R,15S)-14-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,15-heptamethyl-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-3-one;(2R,3S,4R,5R,8R,10R,11R,12S,13Z)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadec-13-en-15-one (CID 160689788) is acetylene;(2R,5R,6S,7R,8R,11R,13R,14R,15S)-14-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,15-heptamethyl-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-3-one;(2R,3S,4R,5R,8R,10R,11R,12S,13Z)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadec-13-en-15-one.

What is the SMILES notation for acetylene;(2R,5R,6S,7R,8R,11R,13R,14R,15S)-14-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,15-heptamethyl-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-3-one;(2R,3S,4R,5R,8R,10R,11R,12S,13Z)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadec-13-en-15-one?

The canonical SMILES for acetylene;(2R,5R,6S,7R,8R,11R,13R,14R,15S)-14-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,15-heptamethyl-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-3-one;(2R,3S,4R,5R,8R,10R,11R,12S,13Z)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadec-13-en-15-one is C#C.CC[C@H]1OC(=O)/C(C)=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)C2O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C.

What is the InChIKey of acetylene;(2R,5R,6S,7R,8R,11R,13R,14R,15S)-14-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,15-heptamethyl-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-3-one;(2R,3S,4R,5R,8R,10R,11R,12S,13Z)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadec-13-en-15-one?

The InChIKey is RPGGOIOKVGOTRN-ZFVBFVIJSA-N. The full InChI is InChI=1S/2C30H56N2O8.C2H2/c1-12-22-30(8,36)25(34)20(6)32(11)15-16(2)14-29(7)26(18(4)24(40-29)19(5)27(35)38-22)39-28-23(33)21(31(9)10)13-17(3)37-28;1-12-23-30(8,37)25(34)21(6)32(11)16-17(2)15-29(7,36)26(18(3)13-19(4)27(35)39-23)40-28-24(33)22(31(9)10)14-20(5)38-28;1-2/h16-26,28,33-34,36H,12-15H2,1-11H3;13,17-18,20-26,28,33-34,36-37H,12,14-16H2,1-11H3;1-2H/b;19-13-;/t16-,17-,18+,19-,20-,21?,22-,23-,24?,25-,26-,28+,29-,30-;17-,18+,20-,21-,22?,23-,24-,25-,26-,28+,29-,30-;/m11./s1.

What are the key properties of acetylene;(2R,5R,6S,7R,8R,11R,13R,14R,15S)-14-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,15-heptamethyl-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-3-one;(2R,3S,4R,5R,8R,10R,11R,12S,13Z)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadec-13-en-15-one?

acetylene;(2R,5R,6S,7R,8R,11R,13R,14R,15S)-14-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,15-heptamethyl-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-3-one;(2R,3S,4R,5R,8R,10R,11R,12S,13Z)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadec-13-en-15-one has a molecular weight of 1171.61 g/mol, XLogP of 4.20, 8 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;(2R,5R,6S,7R,8R,11R,13R,14R,15S)-14-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,15-heptamethyl-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-3-one;(2R,3S,4R,5R,8R,10R,11R,12S,13Z)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadec-13-en-15-one is sourced from PubChem (CID 160689788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).