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

C49H81N3O12 — CID 11182141

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

(1S,5R,7S,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione (PubChem CID 11182141) has the molecular formula C49H81N3O12 and a molecular weight of 904.20 g/mol. Its IUPAC name is (1S,5R,7S,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione.

Molecular Properties

• Compound Name: (1S,5R,7S,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione
• PubChem CID: 11182141
• Molecular Formula: C49H81N3O12
• Molecular Weight: 904.20 g/mol
• Exact Mass: 903.58
• IUPAC Name: (1S,5R,7S,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione
• SMILES: C=C1CO[C@]2(C)C(CC)OC(=O)[C@H](C)C(OC3CC(C)(OC)C(O)[C@H](C)O3)[C@H](C)[C@@H](O[C@H]3O[C@@H](C)CC(N(C)C)[C@@H]3O)C(C)(OCCNCCc3ccccn3)CC(C)C(=O)C(C)C12
• InChI: InChI=1S/C49H81N3O12/c1-15-37-49(11)39(29(3)27-59-49)31(5)40(53)28(2)25-48(10,58-23-22-50-21-19-35-18-16-17-20-51-35)44(64-46-41(54)36(52(12)13)24-30(4)60-46)32(6)42(33(7)45(56)62-37)63-38-26-47(9,57-14)43(55)34(8)61-38/h16-18,20,28,30-34,36-39,41-44,46,50,54-55H,3,15,19,21-27H2,1-2,4-14H3/t28?,30-,31?,32-,33+,34-,36?,37?,38?,39?,41-,42?,43?,44+,46+,47?,48?,49+/m0/s1
• InChIKey: YBGBQZOMUNBDEO-SDWRRMFASA-N
• XLogP: 4.89
• TPSA: 176.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.20
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,5R,7S,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione (CID 11182141) is (1S,5R,7S,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione.

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

The canonical SMILES for (1S,5R,7S,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione is C=C1CO[C@]2(C)C(CC)OC(=O)[C@H](C)C(OC3CC(C)(OC)C(O)[C@H](C)O3)[C@H](C)[C@@H](O[C@H]3O[C@@H](C)CC(N(C)C)[C@@H]3O)C(C)(OCCNCCc3ccccn3)CC(C)C(=O)C(C)C12.

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

The InChIKey is YBGBQZOMUNBDEO-SDWRRMFASA-N. The full InChI is InChI=1S/C49H81N3O12/c1-15-37-49(11)39(29(3)27-59-49)31(5)40(53)28(2)25-48(10,58-23-22-50-21-19-35-18-16-17-20-51-35)44(64-46-41(54)36(52(12)13)24-30(4)60-46)32(6)42(33(7)45(56)62-37)63-38-26-47(9,57-14)43(55)34(8)61-38/h16-18,20,28,30-34,36-39,41-44,46,50,54-55H,3,15,19,21-27H2,1-2,4-14H3/t28?,30-,31?,32-,33+,34-,36?,37?,38?,39?,41-,42?,43?,44+,46+,47?,48?,49+/m0/s1.

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

(1S,5R,7S,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione has a molecular weight of 904.20 g/mol, XLogP of 4.89, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,7S,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12-dione is sourced from PubChem (CID 11182141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).