prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3R,5R,6S,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]oxyethoxy]phenyl]-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate

C57H53IN4O12 — CID 23728300

IUPACprop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3R,5R,6S,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]oxyethoxy]phenyl]-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate
SMILESC=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)N5CCC[C@H]5C(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12
InChIInChI=1S/C57H53IN4O12/c1-2-26-72-54(67)45-48-55(68)74-49(34-13-7-4-8-14-34)47(33-11-5-3-6-12-33)62(48)50(57(45)41-31-37(58)20-23-42(41)59-56(57)69)35-18-21-38(22-19-35)71-28-29-73-53(66)40-32-44-51(64)60-24-10-17-43(60)52(65)61(44)46(40)36-15-9-16-39(30-36)70-27-25-63/h2-9,11-16,18-23,30-31,40,43-50,63H,1,10,17,24-29,32H2,(H,59,69)/t40-,43+,44-,45-,46-,47-,48-,49+,50+,57-/m1/s1
InChIKeyAGQTWGGXFGGEER-ZCYISJRMSA-N
MW1112.97 g/mol
LogP6.55
Rot. Bonds15

About prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3R,5R,6S,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]oxyethoxy]phenyl]-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate

prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3R,5R,6S,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]oxyethoxy]phenyl]-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate (PubChem CID 23728300) has the molecular formula C57H53IN4O12 and a molecular weight of 1112.97 g/mol. Its IUPAC name is prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3R,5R,6S,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]oxyethoxy]phenyl]-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3R,5R,6S,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]oxyethoxy]phenyl]-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate
PubChem CID23728300
Molecular FormulaC57H53IN4O12
Molecular Weight1112.97 g/mol
Exact Mass1112.27
IUPAC Nameprop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3R,5R,6S,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]oxyethoxy]phenyl]-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate
SMILESC=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)N5CCC[C@H]5C(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12
InChIInChI=1S/C57H53IN4O12/c1-2-26-72-54(67)45-48-55(68)74-49(34-13-7-4-8-14-34)47(33-11-5-3-6-12-33)62(48)50(57(45)41-31-37(58)20-23-42(41)59-56(57)69)35-18-21-38(22-19-35)71-28-29-73-53(66)40-32-44-51(64)60-24-10-17-43(60)52(65)61(44)46(40)36-15-9-16-39(30-36)70-27-25-63/h2-9,11-16,18-23,30-31,40,43-50,63H,1,10,17,24-29,32H2,(H,59,69)/t40-,43+,44-,45-,46-,47-,48-,49+,50+,57-/m1/s1
InChIKeyAGQTWGGXFGGEER-ZCYISJRMSA-N
XLogP6.55
TPSA190.55 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.97
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3R,5R,6S,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]oxyethoxy]phenyl]-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3R,5R,6S,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]oxyethoxy]phenyl]-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate?
The IUPAC name of prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3R,5R,6S,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]oxyethoxy]phenyl]-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate (CID 23728300) is prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3R,5R,6S,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]oxyethoxy]phenyl]-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate.
What is the SMILES notation for prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3R,5R,6S,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]oxyethoxy]phenyl]-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate?
The canonical SMILES for prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3R,5R,6S,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]oxyethoxy]phenyl]-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate is C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)N5CCC[C@H]5C(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12.
What is the InChIKey of prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3R,5R,6S,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]oxyethoxy]phenyl]-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate?
The InChIKey is AGQTWGGXFGGEER-ZCYISJRMSA-N. The full InChI is InChI=1S/C57H53IN4O12/c1-2-26-72-54(67)45-48-55(68)74-49(34-13-7-4-8-14-34)47(33-11-5-3-6-12-33)62(48)50(57(45)41-31-37(58)20-23-42(41)59-56(57)69)35-18-21-38(22-19-35)71-28-29-73-53(66)40-32-44-51(64)60-24-10-17-43(60)52(65)61(44)46(40)36-15-9-16-39(30-36)70-27-25-63/h2-9,11-16,18-23,30-31,40,43-50,63H,1,10,17,24-29,32H2,(H,59,69)/t40-,43+,44-,45-,46-,47-,48-,49+,50+,57-/m1/s1.
What are the key properties of prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3R,5R,6S,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]oxyethoxy]phenyl]-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate?
prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3R,5R,6S,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]oxyethoxy]phenyl]-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate has a molecular weight of 1112.97 g/mol, XLogP of 6.55, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3R,5R,6S,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]oxyethoxy]phenyl]-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate is sourced from PubChem (CID 23728300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).