[6-[[(2R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]carbamate

C51H82N4O15 — CID 59970387

About [6-[[(2R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]carbamate

[6-[[(2R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]carbamate (PubChem CID 59970387) has the molecular formula C51H82N4O15 and a molecular weight of 991.23 g/mol. Its IUPAC name is [6-[[(2R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [6-[[(2R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]carbamate
• PubChem CID: 59970387
• Molecular Formula: C51H82N4O15
• Molecular Weight: 991.23 g/mol
• Exact Mass: 990.58
• IUPAC Name: [6-[[(2R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]carbamate
• SMILES: CC[C@H]1OC(=O)C(C)C(OC2CC(C)(OC)C(OC(=O)NCCNC3CCOc4ccccc43)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2NC(=O)OC21C
• InChI: InChI=1S/C51H82N4O15/c1-15-37-51(10)42(54-48(60)70-51)29(4)39(56)27(2)25-49(8,61-13)43(68-46-40(57)35(55(11)12)24-28(3)64-46)30(5)41(31(6)45(58)66-37)67-38-26-50(9,62-14)44(32(7)65-38)69-47(59)53-22-21-52-34-20-23-63-36-19-17-16-18-33(34)36/h16-19,27-32,34-35,37-38,40-44,46,52,57H,15,20-26H2,1-14H3,(H,53,59)(H,54,60)/t27?,28?,29?,30?,31?,32?,34?,35?,37-,38?,40?,41?,42?,43?,44?,46?,49?,50?,51?/m1/s1
• InChIKey: ZEAQKSGMAYAZHB-HXWOIUIOSA-N
• XLogP: 5.04
• TPSA: 220.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.23
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[(2R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]carbamate?

The IUPAC name of [6-[[(2R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]carbamate (CID 59970387) is [6-[[(2R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]carbamate.

What is the SMILES notation for [6-[[(2R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]carbamate?

The canonical SMILES for [6-[[(2R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]carbamate is CC[C@H]1OC(=O)C(C)C(OC2CC(C)(OC)C(OC(=O)NCCNC3CCOc4ccccc43)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2NC(=O)OC21C.

What is the InChIKey of [6-[[(2R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]carbamate?

The InChIKey is ZEAQKSGMAYAZHB-HXWOIUIOSA-N. The full InChI is InChI=1S/C51H82N4O15/c1-15-37-51(10)42(54-48(60)70-51)29(4)39(56)27(2)25-49(8,61-13)43(68-46-40(57)35(55(11)12)24-28(3)64-46)30(5)41(31(6)45(58)66-37)67-38-26-50(9,62-14)44(32(7)65-38)69-47(59)53-22-21-52-34-20-23-63-36-19-17-16-18-33(34)36/h16-19,27-32,34-35,37-38,40-44,46,52,57H,15,20-26H2,1-14H3,(H,53,59)(H,54,60)/t27?,28?,29?,30?,31?,32?,34?,35?,37-,38?,40?,41?,42?,43?,44?,46?,49?,50?,51?/m1/s1.

What are the key properties of [6-[[(2R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]carbamate?

[6-[[(2R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]carbamate has a molecular weight of 991.23 g/mol, XLogP of 5.04, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(2R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]carbamate is sourced from PubChem (CID 59970387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).