(1S,2R,5R,6S,7S,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione

C49H81N3O12 — CID 10373535

About (1S,2R,5R,6S,7S,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione

(1S,2R,5R,6S,7S,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione (PubChem CID 10373535) has the molecular formula C49H81N3O12 and a molecular weight of 904.20 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7S,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione
• PubChem CID: 10373535
• Molecular Formula: C49H81N3O12
• Molecular Weight: 904.20 g/mol
• Exact Mass: 903.58
• IUPAC Name: (1S,2R,5R,6S,7S,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione
• SMILES: C=C1CO[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OCCN(C)Cc3cccnc3)C[C@@H](C)C(=O)C(C)[C@H]12
• InChI: InChI=1S/C49H81N3O12/c1-16-37-49(11)39(29(3)27-59-49)31(5)40(53)28(2)23-48(10,58-21-20-52(14)26-35-18-17-19-50-25-35)44(64-46-41(54)36(51(12)13)22-30(4)60-46)32(6)42(33(7)45(56)62-37)63-38-24-47(9,57-15)43(55)34(8)61-38/h17-19,25,28,30-34,36-39,41-44,46,54-55H,3,16,20-24,26-27H2,1-2,4-15H3/t28-,30-,31?,32+,33-,34+,36+,37-,38?,39+,41-,42+,43+,44-,46+,47-,48-,49-/m1/s1
• InChIKey: GSLKQLADNBJETG-UQJLVCNMSA-N
• XLogP: 5.19
• TPSA: 167.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.20
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione?

The IUPAC name of (1S,2R,5R,6S,7S,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione (CID 10373535) is (1S,2R,5R,6S,7S,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione.

What is the SMILES notation for (1S,2R,5R,6S,7S,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione?

The canonical SMILES for (1S,2R,5R,6S,7S,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione is C=C1CO[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OCCN(C)Cc3cccnc3)C[C@@H](C)C(=O)C(C)[C@H]12.

What is the InChIKey of (1S,2R,5R,6S,7S,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione?

The InChIKey is GSLKQLADNBJETG-UQJLVCNMSA-N. The full InChI is InChI=1S/C49H81N3O12/c1-16-37-49(11)39(29(3)27-59-49)31(5)40(53)28(2)23-48(10,58-21-20-52(14)26-35-18-17-19-50-25-35)44(64-46-41(54)36(51(12)13)22-30(4)60-46)32(6)42(33(7)45(56)62-37)63-38-24-47(9,57-15)43(55)34(8)61-38/h17-19,25,28,30-34,36-39,41-44,46,54-55H,3,16,20-24,26-27H2,1-2,4-15H3/t28-,30-,31?,32+,33-,34+,36+,37-,38?,39+,41-,42+,43+,44-,46+,47-,48-,49-/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione?

(1S,2R,5R,6S,7S,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione has a molecular weight of 904.20 g/mol, XLogP of 5.19, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione is sourced from PubChem (CID 10373535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).