bis((2R,3S,4R,5R,8R,10S,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-[[(3S,4S,6R,8S)-4-(hydroxymethyl)-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one);methane;molecular iodine

C77H144I2N4O24 — CID 160515612

About bis((2R,3S,4R,5R,8R,10S,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-[[(3S,4S,6R,8S)-4-(hydroxymethyl)-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one);methane;molecular iodine

bis((2R,3S,4R,5R,8R,10S,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-[[(3S,4S,6R,8S)-4-(hydroxymethyl)-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one);methane;molecular iodine (PubChem CID 160515612) has the molecular formula C77H144I2N4O24 and a molecular weight of 1763.81 g/mol. Its IUPAC name is bis((2R,3S,4R,5R,8R,10S,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-[[(3S,4S,6R,8S)-4-(hydroxymethyl)-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one);methane;molecular iodine.

Molecular Properties

• Compound Name: bis((2R,3S,4R,5R,8R,10S,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-[[(3S,4S,6R,8S)-4-(hydroxymethyl)-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one);methane;molecular iodine
• PubChem CID: 160515612
• Molecular Formula: C77H144I2N4O24
• Molecular Weight: 1763.81 g/mol
• Exact Mass: 1762.83
• IUPAC Name: bis((2R,3S,4R,5R,8R,10S,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-[[(3S,4S,6R,8S)-4-(hydroxymethyl)-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one);methane;molecular iodine
• SMILES: C.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(CO)[C@]3(CO3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(CO)[C@]3(CO3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O.II
• InChI: InChI=1S/2C38H70N2O12.CH4.I2/c2*1-13-27-37(10,46)31(43)24(6)39-17-20(2)15-36(9,45)32(52-34-29(42)26(40(11)12)14-21(3)48-34)22(4)30(23(5)33(44)50-27)51-28-16-35(8,18-41)38(19-47-38)25(7)49-28;;1-2/h2*20-32,34,39,41-43,45-46H,13-19H2,1-12H3;1H4;/t2*20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32-,34+,35+,36+,37-,38+;;/m11../s1
• InChIKey: QTPNYNFJVATXEJ-MDEKSZNPSA-N
• XLogP: 5.53
• TPSA: 384.34 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1763.81
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((2R,3S,4R,5R,8R,10S,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-[[(3S,4S,6R,8S)-4-(hydroxymethyl)-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one);methane;molecular iodine?

The IUPAC name of bis((2R,3S,4R,5R,8R,10S,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-[[(3S,4S,6R,8S)-4-(hydroxymethyl)-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one);methane;molecular iodine (CID 160515612) is bis((2R,3S,4R,5R,8R,10S,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-[[(3S,4S,6R,8S)-4-(hydroxymethyl)-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one);methane;molecular iodine.

What is the SMILES notation for bis((2R,3S,4R,5R,8R,10S,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-[[(3S,4S,6R,8S)-4-(hydroxymethyl)-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one);methane;molecular iodine?

The canonical SMILES for bis((2R,3S,4R,5R,8R,10S,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-[[(3S,4S,6R,8S)-4-(hydroxymethyl)-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one);methane;molecular iodine is C.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(CO)[C@]3(CO3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(CO)[C@]3(CO3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O.II.

What is the InChIKey of bis((2R,3S,4R,5R,8R,10S,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-[[(3S,4S,6R,8S)-4-(hydroxymethyl)-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one);methane;molecular iodine?

The InChIKey is QTPNYNFJVATXEJ-MDEKSZNPSA-N. The full InChI is InChI=1S/2C38H70N2O12.CH4.I2/c2*1-13-27-37(10,46)31(43)24(6)39-17-20(2)15-36(9,45)32(52-34-29(42)26(40(11)12)14-21(3)48-34)22(4)30(23(5)33(44)50-27)51-28-16-35(8,18-41)38(19-47-38)25(7)49-28;;1-2/h2*20-32,34,39,41-43,45-46H,13-19H2,1-12H3;1H4;/t2*20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32-,34+,35+,36+,37-,38+;;/m11../s1.

What are the key properties of bis((2R,3S,4R,5R,8R,10S,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-[[(3S,4S,6R,8S)-4-(hydroxymethyl)-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one);methane;molecular iodine?

bis((2R,3S,4R,5R,8R,10S,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-[[(3S,4S,6R,8S)-4-(hydroxymethyl)-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one);methane;molecular iodine has a molecular weight of 1763.81 g/mol, XLogP of 5.53, 14 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R,3S,4R,5R,8R,10S,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-[[(3S,4S,6R,8S)-4-(hydroxymethyl)-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one);methane;molecular iodine is sourced from PubChem (CID 160515612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).