3-[[1-[[5,11-dimethyl-9-[[3-phenoxy-2-(3-prop-2-enoyloxypropylcarbamoyloxy)propoxy]methyl]-5-tetracyclo[6.2.1.01,9.02,7]undecanyl]methoxy]-3-phenoxypropan-2-yl]oxycarbonylamino]propyl prop-2-enoate

C47H62N2O12 — CID 123589686

IUPAC3-[[1-[[5,11-dimethyl-9-[[3-phenoxy-2-(3-prop-2-enoyloxypropylcarbamoyloxy)propoxy]methyl]-5-tetracyclo[6.2.1.01,9.02,7]undecanyl]methoxy]-3-phenoxypropan-2-yl]oxycarbonylamino]propyl prop-2-enoate
SMILESC=CC(=O)OCCCNC(=O)OC(COCC1(C)CCC2C(C1)C1C(C)C23CC13COCC(COc1ccccc1)OC(=O)NCCCOC(=O)C=C)COc1ccccc1
InChIInChI=1S/C47H62N2O12/c1-5-40(50)56-23-13-21-48-43(52)60-36(28-58-34-15-9-7-10-16-34)26-54-31-45(4)20-19-39-38(25-45)42-33(3)47(39)30-46(42,47)32-55-27-37(29-59-35-17-11-8-12-18-35)61-44(53)49-22-14-24-57-41(51)6-2/h5-12,15-18,33,36-39,42H,1-2,13-14,19-32H2,3-4H3,(H,48,52)(H,49,53)
InChIKeyOSQIRYUNJMPNFZ-UHFFFAOYSA-N
MW847.01 g/mol
LogP6.68
Rot. Bonds26

About 3-[[1-[[5,11-dimethyl-9-[[3-phenoxy-2-(3-prop-2-enoyloxypropylcarbamoyloxy)propoxy]methyl]-5-tetracyclo[6.2.1.01,9.02,7]undecanyl]methoxy]-3-phenoxypropan-2-yl]oxycarbonylamino]propyl prop-2-enoate

3-[[1-[[5,11-dimethyl-9-[[3-phenoxy-2-(3-prop-2-enoyloxypropylcarbamoyloxy)propoxy]methyl]-5-tetracyclo[6.2.1.01,9.02,7]undecanyl]methoxy]-3-phenoxypropan-2-yl]oxycarbonylamino]propyl prop-2-enoate (PubChem CID 123589686) has the molecular formula C47H62N2O12 and a molecular weight of 847.01 g/mol. Its IUPAC name is 3-[[1-[[5,11-dimethyl-9-[[3-phenoxy-2-(3-prop-2-enoyloxypropylcarbamoyloxy)propoxy]methyl]-5-tetracyclo[6.2.1.01,9.02,7]undecanyl]methoxy]-3-phenoxypropan-2-yl]oxycarbonylamino]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[[1-[[5,11-dimethyl-9-[[3-phenoxy-2-(3-prop-2-enoyloxypropylcarbamoyloxy)propoxy]methyl]-5-tetracyclo[6.2.1.01,9.02,7]undecanyl]methoxy]-3-phenoxypropan-2-yl]oxycarbonylamino]propyl prop-2-enoate
PubChem CID123589686
Molecular FormulaC47H62N2O12
Molecular Weight847.01 g/mol
Exact Mass846.43
IUPAC Name3-[[1-[[5,11-dimethyl-9-[[3-phenoxy-2-(3-prop-2-enoyloxypropylcarbamoyloxy)propoxy]methyl]-5-tetracyclo[6.2.1.01,9.02,7]undecanyl]methoxy]-3-phenoxypropan-2-yl]oxycarbonylamino]propyl prop-2-enoate
SMILESC=CC(=O)OCCCNC(=O)OC(COCC1(C)CCC2C(C1)C1C(C)C23CC13COCC(COc1ccccc1)OC(=O)NCCCOC(=O)C=C)COc1ccccc1
InChIInChI=1S/C47H62N2O12/c1-5-40(50)56-23-13-21-48-43(52)60-36(28-58-34-15-9-7-10-16-34)26-54-31-45(4)20-19-39-38(25-45)42-33(3)47(39)30-46(42,47)32-55-27-37(29-59-35-17-11-8-12-18-35)61-44(53)49-22-14-24-57-41(51)6-2/h5-12,15-18,33,36-39,42H,1-2,13-14,19-32H2,3-4H3,(H,48,52)(H,49,53)
InChIKeyOSQIRYUNJMPNFZ-UHFFFAOYSA-N
XLogP6.68
TPSA166.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.01
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[1-[[5,11-dimethyl-9-[[3-phenoxy-2-(3-prop-2-enoyloxypropylcarbamoyloxy)propoxy]methyl]-5-tetracyclo[6.2.1.01,9.02,7]undecanyl]methoxy]-3-phenoxypropan-2-yl]oxycarbonylamino]propyl prop-2-enoate with MolForge

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Related Compounds

(1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate
CID 159802316
[1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate
CID 159786744
2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate;bis(2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl prop-2-enoate);2-[[3-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;2-[[3-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]ethyl prop-2-enoate
CID 157166319
4-[3-(4-methoxyphenoxy)-2-prop-2-enoyloxypropoxy]butyl prop-2-enoate
CID 145123352
[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate
CID 89212097
5-[[10-(carbamoyloxymethyl)-4,10-dimethyl-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]pentyl prop-2-enoate
CID 138735675
3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate
CID 118331563
2-(1-phenoxyundecan-2-yloxy)ethyl prop-2-enoate
CID 69414913
1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 122417154
[3-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 6-propanoylcyclohex-3-ene-1-carboxylate
CID 153420074
[4-[2-[6-[(8-ethoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium
CID 158876485
(2-hydroxy-3-phenoxypropyl) prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 91047100

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[5,11-dimethyl-9-[[3-phenoxy-2-(3-prop-2-enoyloxypropylcarbamoyloxy)propoxy]methyl]-5-tetracyclo[6.2.1.01,9.02,7]undecanyl]methoxy]-3-phenoxypropan-2-yl]oxycarbonylamino]propyl prop-2-enoate?
The IUPAC name of 3-[[1-[[5,11-dimethyl-9-[[3-phenoxy-2-(3-prop-2-enoyloxypropylcarbamoyloxy)propoxy]methyl]-5-tetracyclo[6.2.1.01,9.02,7]undecanyl]methoxy]-3-phenoxypropan-2-yl]oxycarbonylamino]propyl prop-2-enoate (CID 123589686) is 3-[[1-[[5,11-dimethyl-9-[[3-phenoxy-2-(3-prop-2-enoyloxypropylcarbamoyloxy)propoxy]methyl]-5-tetracyclo[6.2.1.01,9.02,7]undecanyl]methoxy]-3-phenoxypropan-2-yl]oxycarbonylamino]propyl prop-2-enoate.
What is the SMILES notation for 3-[[1-[[5,11-dimethyl-9-[[3-phenoxy-2-(3-prop-2-enoyloxypropylcarbamoyloxy)propoxy]methyl]-5-tetracyclo[6.2.1.01,9.02,7]undecanyl]methoxy]-3-phenoxypropan-2-yl]oxycarbonylamino]propyl prop-2-enoate?
The canonical SMILES for 3-[[1-[[5,11-dimethyl-9-[[3-phenoxy-2-(3-prop-2-enoyloxypropylcarbamoyloxy)propoxy]methyl]-5-tetracyclo[6.2.1.01,9.02,7]undecanyl]methoxy]-3-phenoxypropan-2-yl]oxycarbonylamino]propyl prop-2-enoate is C=CC(=O)OCCCNC(=O)OC(COCC1(C)CCC2C(C1)C1C(C)C23CC13COCC(COc1ccccc1)OC(=O)NCCCOC(=O)C=C)COc1ccccc1.
What is the InChIKey of 3-[[1-[[5,11-dimethyl-9-[[3-phenoxy-2-(3-prop-2-enoyloxypropylcarbamoyloxy)propoxy]methyl]-5-tetracyclo[6.2.1.01,9.02,7]undecanyl]methoxy]-3-phenoxypropan-2-yl]oxycarbonylamino]propyl prop-2-enoate?
The InChIKey is OSQIRYUNJMPNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62N2O12/c1-5-40(50)56-23-13-21-48-43(52)60-36(28-58-34-15-9-7-10-16-34)26-54-31-45(4)20-19-39-38(25-45)42-33(3)47(39)30-46(42,47)32-55-27-37(29-59-35-17-11-8-12-18-35)61-44(53)49-22-14-24-57-41(51)6-2/h5-12,15-18,33,36-39,42H,1-2,13-14,19-32H2,3-4H3,(H,48,52)(H,49,53).
What are the key properties of 3-[[1-[[5,11-dimethyl-9-[[3-phenoxy-2-(3-prop-2-enoyloxypropylcarbamoyloxy)propoxy]methyl]-5-tetracyclo[6.2.1.01,9.02,7]undecanyl]methoxy]-3-phenoxypropan-2-yl]oxycarbonylamino]propyl prop-2-enoate?
3-[[1-[[5,11-dimethyl-9-[[3-phenoxy-2-(3-prop-2-enoyloxypropylcarbamoyloxy)propoxy]methyl]-5-tetracyclo[6.2.1.01,9.02,7]undecanyl]methoxy]-3-phenoxypropan-2-yl]oxycarbonylamino]propyl prop-2-enoate has a molecular weight of 847.01 g/mol, XLogP of 6.68, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[5,11-dimethyl-9-[[3-phenoxy-2-(3-prop-2-enoyloxypropylcarbamoyloxy)propoxy]methyl]-5-tetracyclo[6.2.1.01,9.02,7]undecanyl]methoxy]-3-phenoxypropan-2-yl]oxycarbonylamino]propyl prop-2-enoate is sourced from PubChem (CID 123589686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).