(1S,3R,7R,8S,10R,12R,14E,16S)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-7-hydroxy-2-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

C46H80N2O14 — CID 177478614

About (1S,3R,7R,8S,10R,12R,14E,16S)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-7-hydroxy-2-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

(1S,3R,7R,8S,10R,12R,14E,16S)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-7-hydroxy-2-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione (PubChem CID 177478614) has the molecular formula C46H80N2O14 and a molecular weight of 885.15 g/mol. Its IUPAC name is (1S,3R,7R,8S,10R,12R,14E,16S)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-7-hydroxy-2-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione.

Molecular Properties

• Compound Name: (1S,3R,7R,8S,10R,12R,14E,16S)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-7-hydroxy-2-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione
• PubChem CID: 177478614
• Molecular Formula: C46H80N2O14
• Molecular Weight: 885.15 g/mol
• Exact Mass: 884.56
• IUPAC Name: (1S,3R,7R,8S,10R,12R,14E,16S)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-7-hydroxy-2-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione
• SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2C1COC1O[C@H](C)C(O)C(OC)C1OC
• InChI: InChI=1S/C46H80N2O14/c1-13-34-31(23-57-45-42(56-12)41(55-11)38(53)29(7)59-45)43-46(8,62-43)16-14-32(49)26(4)19-30(15-17-48-21-24(2)18-25(3)22-48)40(27(5)33(50)20-35(51)60-34)61-44-39(54)36(47(9)10)37(52)28(6)58-44/h14,16,24-31,33-34,36-45,50,52-54H,13,15,17-23H2,1-12H3/b16-14+/t24?,25?,26-,27+,28-,29-,30+,31?,33-,34-,36+,37-,38?,39-,40?,41?,42?,43+,44+,45?,46+/m1/s1
• InChIKey: DPWURXKAIUAEIM-BBEVGQSKSA-N
• XLogP: 2.55
• TPSA: 198.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.15
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,8S,10R,12R,14E,16S)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-7-hydroxy-2-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione?

The IUPAC name of (1S,3R,7R,8S,10R,12R,14E,16S)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-7-hydroxy-2-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione (CID 177478614) is (1S,3R,7R,8S,10R,12R,14E,16S)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-7-hydroxy-2-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione.

What is the SMILES notation for (1S,3R,7R,8S,10R,12R,14E,16S)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-7-hydroxy-2-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione?

The canonical SMILES for (1S,3R,7R,8S,10R,12R,14E,16S)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-7-hydroxy-2-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2C1COC1O[C@H](C)C(O)C(OC)C1OC.

What is the InChIKey of (1S,3R,7R,8S,10R,12R,14E,16S)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-7-hydroxy-2-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione?

The InChIKey is DPWURXKAIUAEIM-BBEVGQSKSA-N. The full InChI is InChI=1S/C46H80N2O14/c1-13-34-31(23-57-45-42(56-12)41(55-11)38(53)29(7)59-45)43-46(8,62-43)16-14-32(49)26(4)19-30(15-17-48-21-24(2)18-25(3)22-48)40(27(5)33(50)20-35(51)60-34)61-44-39(54)36(47(9)10)37(52)28(6)58-44/h14,16,24-31,33-34,36-45,50,52-54H,13,15,17-23H2,1-12H3/b16-14+/t24?,25?,26-,27+,28-,29-,30+,31?,33-,34-,36+,37-,38?,39-,40?,41?,42?,43+,44+,45?,46+/m1/s1.

What are the key properties of (1S,3R,7R,8S,10R,12R,14E,16S)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-7-hydroxy-2-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione?

(1S,3R,7R,8S,10R,12R,14E,16S)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-7-hydroxy-2-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione has a molecular weight of 885.15 g/mol, XLogP of 2.55, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,7R,8S,10R,12R,14E,16S)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-7-hydroxy-2-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione is sourced from PubChem (CID 177478614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).