[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,11R,14R,15R)-2-ethyl-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,11,13,14-hexamethyl-9-methylidene-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate

C49H76N2O15 — CID 11007523

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,11R,14R,15R)-2-ethyl-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,11,13,14-hexamethyl-9-methylidene-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,11R,14R,15R)-2-ethyl-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,11,13,14-hexamethyl-9-methylidene-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 11007523) has the molecular formula C49H76N2O15 and a molecular weight of 933.15 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,11R,14R,15R)-2-ethyl-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,11,13,14-hexamethyl-9-methylidene-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,11R,14R,15R)-2-ethyl-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,11,13,14-hexamethyl-9-methylidene-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
• PubChem CID: 11007523
• Molecular Formula: C49H76N2O15
• Molecular Weight: 933.15 g/mol
• Exact Mass: 932.52
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,11R,14R,15R)-2-ethyl-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,11,13,14-hexamethyl-9-methylidene-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
• SMILES: C=C1C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)OCc3ccccc3)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O
• InChI: InChI=1S/C49H76N2O15/c1-16-37-49(11)42(64-47(55)66-49)32(7)51(14)25-27(2)22-28(3)39(63-45-41(60-34(9)52)36(50(12)13)23-29(4)58-45)30(5)40(31(6)44(53)61-37)62-38-24-48(10,56-15)43(33(8)59-38)65-46(54)57-26-35-20-18-17-19-21-35/h17-21,27,29-33,36-43,45H,3,16,22-26H2,1-2,4-15H3/t27-,29-,30-,31-,32-,33+,36+,37-,38+,39+,40+,41-,42-,43+,45+,48-,49-/m1/s1
• InChIKey: RWNXDAGMIJDUII-UUTUESDGSA-N
• XLogP: 6.82
• TPSA: 176.29 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.15
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,11R,14R,15R)-2-ethyl-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,11,13,14-hexamethyl-9-methylidene-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,11R,14R,15R)-2-ethyl-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,11,13,14-hexamethyl-9-methylidene-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate (CID 11007523) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,11R,14R,15R)-2-ethyl-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,11,13,14-hexamethyl-9-methylidene-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,11R,14R,15R)-2-ethyl-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,11,13,14-hexamethyl-9-methylidene-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,11R,14R,15R)-2-ethyl-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,11,13,14-hexamethyl-9-methylidene-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate is C=C1C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)OCc3ccccc3)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,11R,14R,15R)-2-ethyl-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,11,13,14-hexamethyl-9-methylidene-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

The InChIKey is RWNXDAGMIJDUII-UUTUESDGSA-N. The full InChI is InChI=1S/C49H76N2O15/c1-16-37-49(11)42(64-47(55)66-49)32(7)51(14)25-27(2)22-28(3)39(63-45-41(60-34(9)52)36(50(12)13)23-29(4)58-45)30(5)40(31(6)44(53)61-37)62-38-24-48(10,56-15)43(33(8)59-38)65-46(54)57-26-35-20-18-17-19-21-35/h17-21,27,29-33,36-43,45H,3,16,22-26H2,1-2,4-15H3/t27-,29-,30-,31-,32-,33+,36+,37-,38+,39+,40+,41-,42-,43+,45+,48-,49-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,11R,14R,15R)-2-ethyl-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,11,13,14-hexamethyl-9-methylidene-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,11R,14R,15R)-2-ethyl-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,11,13,14-hexamethyl-9-methylidene-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 933.15 g/mol, XLogP of 6.82, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,11R,14R,15R)-2-ethyl-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,11,13,14-hexamethyl-9-methylidene-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 11007523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).