[(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-4,12,16-trioxo-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-dimethylcarbamate

C47H68N6O12 — CID 90786528

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-4,12,16-trioxo-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-dimethylcarbamate

[(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-4,12,16-trioxo-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-dimethylcarbamate (PubChem CID 90786528) has the molecular formula C47H68N6O12 and a molecular weight of 909.09 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-4,12,16-trioxo-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-dimethylcarbamate.

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-4,12,16-trioxo-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-dimethylcarbamate
• PubChem CID: 90786528
• Molecular Formula: C47H68N6O12
• Molecular Weight: 909.09 g/mol
• Exact Mass: 908.49
• 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-4,12,16-trioxo-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-dimethylcarbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N(C)C)[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)NCC=Cc2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C47H68N6O12/c1-13-34-47(8)38(51-44(58)65-47)28(4)35(54)26(2)25-46(7,64-43(57)50-21-14-16-31-17-19-32(20-18-31)40-48-22-15-23-49-40)39(63-42-36(55)33(52(9)10)24-27(3)60-42)29(5)37(30(6)41(56)61-34)62-45(59)53(11)12/h14-20,22-23,26-30,33-34,36-39,42,55H,13,21,24-25H2,1-12H3,(H,50,57)(H,51,58)/t26-,27-,28+,29+,30-,33+,34-,36-,37+,38-,39-,42+,46-,47-/m1/s1
• InChIKey: ABZHWRXTRYSSHZ-VISYYESBSA-N
• XLogP: 5.23
• TPSA: 217.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.09
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-4,12,16-trioxo-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-dimethylcarbamate?

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-4,12,16-trioxo-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-dimethylcarbamate (CID 90786528) 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-4,12,16-trioxo-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-dimethylcarbamate.

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-4,12,16-trioxo-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-dimethylcarbamate?

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-4,12,16-trioxo-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-dimethylcarbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N(C)C)[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)NCC=Cc2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[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-4,12,16-trioxo-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-dimethylcarbamate?

The InChIKey is ABZHWRXTRYSSHZ-VISYYESBSA-N. The full InChI is InChI=1S/C47H68N6O12/c1-13-34-47(8)38(51-44(58)65-47)28(4)35(54)26(2)25-46(7,64-43(57)50-21-14-16-31-17-19-32(20-18-31)40-48-22-15-23-49-40)39(63-42-36(55)33(52(9)10)24-27(3)60-42)29(5)37(30(6)41(56)61-34)62-45(59)53(11)12/h14-20,22-23,26-30,33-34,36-39,42,55H,13,21,24-25H2,1-12H3,(H,50,57)(H,51,58)/t26-,27-,28+,29+,30-,33+,34-,36-,37+,38-,39-,42+,46-,47-/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-4,12,16-trioxo-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-dimethylcarbamate?

[(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-4,12,16-trioxo-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-dimethylcarbamate has a molecular weight of 909.09 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 15 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-4,12,16-trioxo-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 90786528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).