[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12-dioxo-9-[[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamoyloxy]-3,16-dioxa-15-azabicyclo[12.2.0]hexadecan-6-yl] N-methyl-N-(pyridin-3-ylmethyl)carbamate

C51H71N7O11 — CID 142837295

About [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12-dioxo-9-[[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamoyloxy]-3,16-dioxa-15-azabicyclo[12.2.0]hexadecan-6-yl] N-methyl-N-(pyridin-3-ylmethyl)carbamate

[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12-dioxo-9-[[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamoyloxy]-3,16-dioxa-15-azabicyclo[12.2.0]hexadecan-6-yl] N-methyl-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 142837295) has the molecular formula C51H71N7O11 and a molecular weight of 958.17 g/mol. Its IUPAC name is [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12-dioxo-9-[[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamoyloxy]-3,16-dioxa-15-azabicyclo[12.2.0]hexadecan-6-yl] N-methyl-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12-dioxo-9-[[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamoyloxy]-3,16-dioxa-15-azabicyclo[12.2.0]hexadecan-6-yl] N-methyl-N-(pyridin-3-ylmethyl)carbamate
• PubChem CID: 142837295
• Molecular Formula: C51H71N7O11
• Molecular Weight: 958.17 g/mol
• Exact Mass: 957.52
• IUPAC Name: [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12-dioxo-9-[[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamoyloxy]-3,16-dioxa-15-azabicyclo[12.2.0]hexadecan-6-yl] N-methyl-N-(pyridin-3-ylmethyl)carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N(C)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NO[C@@]21C
• InChI: InChI=1S/C51H71N7O11/c1-12-39-51(8)43(56-69-51)32(4)40(59)30(2)27-50(7,68-48(62)55-23-14-16-35-18-20-37(21-19-35)45-53-24-15-25-54-45)44(67-47-41(60)38(57(9)10)26-31(3)64-47)33(5)42(34(6)46(61)65-39)66-49(63)58(11)29-36-17-13-22-52-28-36/h13-22,24-25,28,30-34,38-39,41-44,47,56,60H,12,23,26-27,29H2,1-11H3,(H,55,62)/b16-14+/t30-,31-,32+,33+,34-,38+,39-,41-,42+,43-,44-,47+,50-,51-/m1/s1
• InChIKey: MYRZSALOLKDTRK-XLXQZPMDSA-N
• XLogP: 5.99
• TPSA: 213.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.17
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12-dioxo-9-[[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamoyloxy]-3,16-dioxa-15-azabicyclo[12.2.0]hexadecan-6-yl] N-methyl-N-(pyridin-3-ylmethyl)carbamate?

The IUPAC name of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12-dioxo-9-[[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamoyloxy]-3,16-dioxa-15-azabicyclo[12.2.0]hexadecan-6-yl] N-methyl-N-(pyridin-3-ylmethyl)carbamate (CID 142837295) is [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12-dioxo-9-[[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamoyloxy]-3,16-dioxa-15-azabicyclo[12.2.0]hexadecan-6-yl] N-methyl-N-(pyridin-3-ylmethyl)carbamate.

What is the SMILES notation for [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12-dioxo-9-[[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamoyloxy]-3,16-dioxa-15-azabicyclo[12.2.0]hexadecan-6-yl] N-methyl-N-(pyridin-3-ylmethyl)carbamate?

The canonical SMILES for [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12-dioxo-9-[[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamoyloxy]-3,16-dioxa-15-azabicyclo[12.2.0]hexadecan-6-yl] N-methyl-N-(pyridin-3-ylmethyl)carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N(C)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NO[C@@]21C.

What is the InChIKey of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12-dioxo-9-[[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamoyloxy]-3,16-dioxa-15-azabicyclo[12.2.0]hexadecan-6-yl] N-methyl-N-(pyridin-3-ylmethyl)carbamate?

The InChIKey is MYRZSALOLKDTRK-XLXQZPMDSA-N. The full InChI is InChI=1S/C51H71N7O11/c1-12-39-51(8)43(56-69-51)32(4)40(59)30(2)27-50(7,68-48(62)55-23-14-16-35-18-20-37(21-19-35)45-53-24-15-25-54-45)44(67-47-41(60)38(57(9)10)26-31(3)64-47)33(5)42(34(6)46(61)65-39)66-49(63)58(11)29-36-17-13-22-52-28-36/h13-22,24-25,28,30-34,38-39,41-44,47,56,60H,12,23,26-27,29H2,1-11H3,(H,55,62)/b16-14+/t30-,31-,32+,33+,34-,38+,39-,41-,42+,43-,44-,47+,50-,51-/m1/s1.

What are the key properties of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12-dioxo-9-[[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamoyloxy]-3,16-dioxa-15-azabicyclo[12.2.0]hexadecan-6-yl] N-methyl-N-(pyridin-3-ylmethyl)carbamate?

[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12-dioxo-9-[[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamoyloxy]-3,16-dioxa-15-azabicyclo[12.2.0]hexadecan-6-yl] N-methyl-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 958.17 g/mol, XLogP of 5.99, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12-dioxo-9-[[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamoyloxy]-3,16-dioxa-15-azabicyclo[12.2.0]hexadecan-6-yl] N-methyl-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 142837295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).