prop-2-enyl N-[[(2S,5R,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-methyloxan-2-yl]methyl]carbamate

C40H69N7O10 — CID 158010408

About prop-2-enyl N-[[(2S,5R,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-methyloxan-2-yl]methyl]carbamate

prop-2-enyl N-[[(2S,5R,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-methyloxan-2-yl]methyl]carbamate (PubChem CID 158010408) has the molecular formula C40H69N7O10 and a molecular weight of 808.03 g/mol. Its IUPAC name is prop-2-enyl N-[[(2S,5R,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-methyloxan-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[(2S,5R,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-methyloxan-2-yl]methyl]carbamate
• PubChem CID: 158010408
• Molecular Formula: C40H69N7O10
• Molecular Weight: 808.03 g/mol
• Exact Mass: 807.51
• IUPAC Name: prop-2-enyl N-[[(2S,5R,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-methyloxan-2-yl]methyl]carbamate
• SMILES: C=CCOC(=O)NC[C@@H]1CC(N(C)C)[C@@H](C)[C@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]3[C@@H](C)NC[C@H](C)C[C@@]2(C)OC)O1
• InChI: InChI=1S/C40H69N7O10/c1-13-19-53-37(50)43-23-29-20-30(46(10)11)25(4)36(54-29)56-34-26(5)32(48)27(6)35(49)55-31(14-2)40(9)33(28(7)42-22-24(3)21-39(34,8)52-12)47(38(51)57-40)18-16-15-17-44-45-41/h13,24-31,33-34,36,42H,1,14-23H2,2-12H3,(H,43,50)/t24-,25-,26+,27-,28-,29+,30?,31-,33-,34-,36+,39-,40-/m1/s1
• InChIKey: ANGWGAGOQLPBSD-CBJBWJAYSA-N
• XLogP: 5.22
• TPSA: 202.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.03
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[[(2S,5R,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-methyloxan-2-yl]methyl]carbamate?

The IUPAC name of prop-2-enyl N-[[(2S,5R,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-methyloxan-2-yl]methyl]carbamate (CID 158010408) is prop-2-enyl N-[[(2S,5R,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-methyloxan-2-yl]methyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[[(2S,5R,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-methyloxan-2-yl]methyl]carbamate?

The canonical SMILES for prop-2-enyl N-[[(2S,5R,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-methyloxan-2-yl]methyl]carbamate is C=CCOC(=O)NC[C@@H]1CC(N(C)C)[C@@H](C)[C@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]3[C@@H](C)NC[C@H](C)C[C@@]2(C)OC)O1.

What is the InChIKey of prop-2-enyl N-[[(2S,5R,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-methyloxan-2-yl]methyl]carbamate?

The InChIKey is ANGWGAGOQLPBSD-CBJBWJAYSA-N. The full InChI is InChI=1S/C40H69N7O10/c1-13-19-53-37(50)43-23-29-20-30(46(10)11)25(4)36(54-29)56-34-26(5)32(48)27(6)35(49)55-31(14-2)40(9)33(28(7)42-22-24(3)21-39(34,8)52-12)47(38(51)57-40)18-16-15-17-44-45-41/h13,24-31,33-34,36,42H,1,14-23H2,2-12H3,(H,43,50)/t24-,25-,26+,27-,28-,29+,30?,31-,33-,34-,36+,39-,40-/m1/s1.

What are the key properties of prop-2-enyl N-[[(2S,5R,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-methyloxan-2-yl]methyl]carbamate?

prop-2-enyl N-[[(2S,5R,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-methyloxan-2-yl]methyl]carbamate has a molecular weight of 808.03 g/mol, XLogP of 5.22, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[(2S,5R,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-methyloxan-2-yl]methyl]carbamate is sourced from PubChem (CID 158010408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).