prop-2-enyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-13,13-dimethoxy-5-prop-2-enoxycarbonyl-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocin-3-yl]oxy]propoxy]-6-hydroxy-2,13,13-trimethoxy-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocine-5-carboxylate

C44H62N4O13 — CID 134595064

IUPACprop-2-enyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-13,13-dimethoxy-5-prop-2-enoxycarbonyl-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocin-3-yl]oxy]propoxy]-6-hydroxy-2,13,13-trimethoxy-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocine-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(OCCCOc3cc4c(cc3OC)C(OC)(OC)CN3CCCC[C@H]3[C@H](O)N4C(=O)OCC=C)ccc2C(OC)(OC)CN2CCCC[C@H]2[C@@H]1O
InChIInChI=1S/C44H62N4O13/c1-8-21-60-41(51)47-35-25-30(17-18-31(35)43(54-4,55-5)28-45-19-12-10-15-33(45)39(47)49)58-23-14-24-59-38-27-36-32(26-37(38)53-3)44(56-6,57-7)29-46-20-13-11-16-34(46)40(50)48(36)42(52)61-22-9-2/h8-9,17-18,25-27,33-34,39-40,49-50H,1-2,10-16,19-24,28-29H2,3-7H3/t33-,34-,39-,40-/m0/s1
InChIKeyHXWSMKSXYSNNIU-XFEDHCIASA-N
MW854.99 g/mol
LogP5.07
Rot. Bonds15

About prop-2-enyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-13,13-dimethoxy-5-prop-2-enoxycarbonyl-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocin-3-yl]oxy]propoxy]-6-hydroxy-2,13,13-trimethoxy-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocine-5-carboxylate

prop-2-enyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-13,13-dimethoxy-5-prop-2-enoxycarbonyl-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocin-3-yl]oxy]propoxy]-6-hydroxy-2,13,13-trimethoxy-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocine-5-carboxylate (PubChem CID 134595064) has the molecular formula C44H62N4O13 and a molecular weight of 854.99 g/mol. Its IUPAC name is prop-2-enyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-13,13-dimethoxy-5-prop-2-enoxycarbonyl-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocin-3-yl]oxy]propoxy]-6-hydroxy-2,13,13-trimethoxy-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-13,13-dimethoxy-5-prop-2-enoxycarbonyl-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocin-3-yl]oxy]propoxy]-6-hydroxy-2,13,13-trimethoxy-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocine-5-carboxylate
PubChem CID134595064
Molecular FormulaC44H62N4O13
Molecular Weight854.99 g/mol
Exact Mass854.43
IUPAC Nameprop-2-enyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-13,13-dimethoxy-5-prop-2-enoxycarbonyl-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocin-3-yl]oxy]propoxy]-6-hydroxy-2,13,13-trimethoxy-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocine-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(OCCCOc3cc4c(cc3OC)C(OC)(OC)CN3CCCC[C@H]3[C@H](O)N4C(=O)OCC=C)ccc2C(OC)(OC)CN2CCCC[C@H]2[C@@H]1O
InChIInChI=1S/C44H62N4O13/c1-8-21-60-41(51)47-35-25-30(17-18-31(35)43(54-4,55-5)28-45-19-12-10-15-33(45)39(47)49)58-23-14-24-59-38-27-36-32(26-37(38)53-3)44(56-6,57-7)29-46-20-13-11-16-34(46)40(50)48(36)42(52)61-22-9-2/h8-9,17-18,25-27,33-34,39-40,49-50H,1-2,10-16,19-24,28-29H2,3-7H3/t33-,34-,39-,40-/m0/s1
InChIKeyHXWSMKSXYSNNIU-XFEDHCIASA-N
XLogP5.07
TPSA170.63 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.99
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-13,13-dimethoxy-5-prop-2-enoxycarbonyl-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocin-3-yl]oxy]propoxy]-6-hydroxy-2,13,13-trimethoxy-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocine-5-carboxylate with MolForge

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Related Compounds

methyl 4-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]butanoate
CID 124134618
(6aS)-3-[3-[[(6aS)-2,13,13-trimethoxy-6a,7,8,9,10,12-hexahydropyrido[2,1-c][1,4]benzodiazocin-3-yl]oxy]propoxy]-2,13,13-trimethoxy-6a,7,8,9,10,12-hexahydropyrido[2,1-c][1,4]benzodiazocine
CID 124134633
prop-2-enyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-2,13,13-trimethoxy-5-prop-2-enoxycarbonyl-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocin-3-yl]oxy]propoxy]-6-hydroxy-2,13,13-trimethoxy-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocine-5-carboxylate
CID 124134635
[(2S)-1-[2-[2-amino-4-[3-[5-amino-4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-2,2-dimethoxyethyl]piperidin-2-yl]methanol
CID 124134636
prop-2-enyl N-[2-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-5-[3-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-4-methoxyphenyl]carbamate
CID 124134637
prop-2-enyl (6S,6aS)-6-hydroxy-2,3,13,13-tetramethoxy-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocine-5-carboxylate
CID 124134712
prop-2-enyl (6S,6aS)-2,13,13-trimethoxy-3-(4-methoxy-4-oxobutoxy)-6-phosphanyloxy-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocine-5-carboxylate
CID 124134719
4-[[(6S,6aS)-2,13,13-trimethoxy-6-phosphanyloxy-5-prop-2-enoxycarbonyl-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocin-3-yl]oxy]butanoic acid
CID 124134720
prop-2-enyl N-[2-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-4,5-dimethoxyphenyl]carbamate
CID 124134731
prop-2-enyl N-[(1-formylpiperidin-2-yl)-hydroxymethyl]-N-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)carbamate
CID 132136227
prop-2-enyl N-[(2-formyl-3,4-dihydro-1H-isoquinolin-3-yl)-hydroxymethyl]-N-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)carbamate
CID 132136234
[(2S)-1-[2-[4-[3-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-2,2-dimethoxyethyl]piperidin-2-yl]methanol
CID 134595063

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-13,13-dimethoxy-5-prop-2-enoxycarbonyl-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocin-3-yl]oxy]propoxy]-6-hydroxy-2,13,13-trimethoxy-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocine-5-carboxylate?
The IUPAC name of prop-2-enyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-13,13-dimethoxy-5-prop-2-enoxycarbonyl-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocin-3-yl]oxy]propoxy]-6-hydroxy-2,13,13-trimethoxy-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocine-5-carboxylate (CID 134595064) is prop-2-enyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-13,13-dimethoxy-5-prop-2-enoxycarbonyl-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocin-3-yl]oxy]propoxy]-6-hydroxy-2,13,13-trimethoxy-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocine-5-carboxylate.
What is the SMILES notation for prop-2-enyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-13,13-dimethoxy-5-prop-2-enoxycarbonyl-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocin-3-yl]oxy]propoxy]-6-hydroxy-2,13,13-trimethoxy-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocine-5-carboxylate?
The canonical SMILES for prop-2-enyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-13,13-dimethoxy-5-prop-2-enoxycarbonyl-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocin-3-yl]oxy]propoxy]-6-hydroxy-2,13,13-trimethoxy-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCOc3cc4c(cc3OC)C(OC)(OC)CN3CCCC[C@H]3[C@H](O)N4C(=O)OCC=C)ccc2C(OC)(OC)CN2CCCC[C@H]2[C@@H]1O.
What is the InChIKey of prop-2-enyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-13,13-dimethoxy-5-prop-2-enoxycarbonyl-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocin-3-yl]oxy]propoxy]-6-hydroxy-2,13,13-trimethoxy-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocine-5-carboxylate?
The InChIKey is HXWSMKSXYSNNIU-XFEDHCIASA-N. The full InChI is InChI=1S/C44H62N4O13/c1-8-21-60-41(51)47-35-25-30(17-18-31(35)43(54-4,55-5)28-45-19-12-10-15-33(45)39(47)49)58-23-14-24-59-38-27-36-32(26-37(38)53-3)44(56-6,57-7)29-46-20-13-11-16-34(46)40(50)48(36)42(52)61-22-9-2/h8-9,17-18,25-27,33-34,39-40,49-50H,1-2,10-16,19-24,28-29H2,3-7H3/t33-,34-,39-,40-/m0/s1.
What are the key properties of prop-2-enyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-13,13-dimethoxy-5-prop-2-enoxycarbonyl-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocin-3-yl]oxy]propoxy]-6-hydroxy-2,13,13-trimethoxy-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocine-5-carboxylate?
prop-2-enyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-13,13-dimethoxy-5-prop-2-enoxycarbonyl-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocin-3-yl]oxy]propoxy]-6-hydroxy-2,13,13-trimethoxy-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocine-5-carboxylate has a molecular weight of 854.99 g/mol, XLogP of 5.07, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-13,13-dimethoxy-5-prop-2-enoxycarbonyl-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocin-3-yl]oxy]propoxy]-6-hydroxy-2,13,13-trimethoxy-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazocine-5-carboxylate is sourced from PubChem (CID 134595064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).