(1R,9S,10R,12R,14S,15S)-9,15-bis(4-methoxyphenyl)-12-methyl-17-prop-2-enylsulfanyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6,16-tetraene-4,5-diol

C33H36N2O5S — CID 124771222

IUPAC(1R,9S,10R,12R,14S,15S)-9,15-bis(4-methoxyphenyl)-12-methyl-17-prop-2-enylsulfanyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6,16-tetraene-4,5-diol
SMILESC=CCSC1=N[C@H](c2ccc(OC)cc2)[C@@H]2C[C@H](C)C[C@@H]3[C@@H](c4ccc(OC)cc4)c4ccc(O)c(O)c4O[C@]32N1
InChIInChI=1S/C33H36N2O5S/c1-5-16-41-32-34-29(21-8-12-23(39-4)13-9-21)26-18-19(2)17-25-28(20-6-10-22(38-3)11-7-20)24-14-15-27(36)30(37)31(24)40-33(25,26)35-32/h5-15,19,25-26,28-29,36-37H,1,16-18H2,2-4H3,(H,34,35)/t19-,25-,26+,28+,29-,33-/m1/s1
InChIKeyIOTDTFACAVPCSM-GZTCFHISSA-N
MW572.73 g/mol
LogP6.62
Rot. Bonds6

About (1R,9S,10R,12R,14S,15S)-9,15-bis(4-methoxyphenyl)-12-methyl-17-prop-2-enylsulfanyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6,16-tetraene-4,5-diol

(1R,9S,10R,12R,14S,15S)-9,15-bis(4-methoxyphenyl)-12-methyl-17-prop-2-enylsulfanyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6,16-tetraene-4,5-diol (PubChem CID 124771222) has the molecular formula C33H36N2O5S and a molecular weight of 572.73 g/mol. Its IUPAC name is (1R,9S,10R,12R,14S,15S)-9,15-bis(4-methoxyphenyl)-12-methyl-17-prop-2-enylsulfanyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6,16-tetraene-4,5-diol.

Molecular Properties

Compound Name(1R,9S,10R,12R,14S,15S)-9,15-bis(4-methoxyphenyl)-12-methyl-17-prop-2-enylsulfanyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6,16-tetraene-4,5-diol
PubChem CID124771222
Molecular FormulaC33H36N2O5S
Molecular Weight572.73 g/mol
Exact Mass572.23
IUPAC Name(1R,9S,10R,12R,14S,15S)-9,15-bis(4-methoxyphenyl)-12-methyl-17-prop-2-enylsulfanyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6,16-tetraene-4,5-diol
SMILESC=CCSC1=N[C@H](c2ccc(OC)cc2)[C@@H]2C[C@H](C)C[C@@H]3[C@@H](c4ccc(OC)cc4)c4ccc(O)c(O)c4O[C@]32N1
InChIInChI=1S/C33H36N2O5S/c1-5-16-41-32-34-29(21-8-12-23(39-4)13-9-21)26-18-19(2)17-25-28(20-6-10-22(38-3)11-7-20)24-14-15-27(36)30(37)31(24)40-33(25,26)35-32/h5-15,19,25-26,28-29,36-37H,1,16-18H2,2-4H3,(H,34,35)/t19-,25-,26+,28+,29-,33-/m1/s1
InChIKeyIOTDTFACAVPCSM-GZTCFHISSA-N
XLogP6.62
TPSA92.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,9S,10R,12R,14S,15S)-9,15-bis(4-methoxyphenyl)-12-methyl-17-prop-2-enylsulfanyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6,16-tetraene-4,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R,12R,14S,15S)-9,15-bis(4-methoxyphenyl)-12-methyl-17-prop-2-enylsulfanyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6,16-tetraene-4,5-diol?
The IUPAC name of (1R,9S,10R,12R,14S,15S)-9,15-bis(4-methoxyphenyl)-12-methyl-17-prop-2-enylsulfanyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6,16-tetraene-4,5-diol (CID 124771222) is (1R,9S,10R,12R,14S,15S)-9,15-bis(4-methoxyphenyl)-12-methyl-17-prop-2-enylsulfanyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6,16-tetraene-4,5-diol.
What is the SMILES notation for (1R,9S,10R,12R,14S,15S)-9,15-bis(4-methoxyphenyl)-12-methyl-17-prop-2-enylsulfanyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6,16-tetraene-4,5-diol?
The canonical SMILES for (1R,9S,10R,12R,14S,15S)-9,15-bis(4-methoxyphenyl)-12-methyl-17-prop-2-enylsulfanyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6,16-tetraene-4,5-diol is C=CCSC1=N[C@H](c2ccc(OC)cc2)[C@@H]2C[C@H](C)C[C@@H]3[C@@H](c4ccc(OC)cc4)c4ccc(O)c(O)c4O[C@]32N1.
What is the InChIKey of (1R,9S,10R,12R,14S,15S)-9,15-bis(4-methoxyphenyl)-12-methyl-17-prop-2-enylsulfanyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6,16-tetraene-4,5-diol?
The InChIKey is IOTDTFACAVPCSM-GZTCFHISSA-N. The full InChI is InChI=1S/C33H36N2O5S/c1-5-16-41-32-34-29(21-8-12-23(39-4)13-9-21)26-18-19(2)17-25-28(20-6-10-22(38-3)11-7-20)24-14-15-27(36)30(37)31(24)40-33(25,26)35-32/h5-15,19,25-26,28-29,36-37H,1,16-18H2,2-4H3,(H,34,35)/t19-,25-,26+,28+,29-,33-/m1/s1.
What are the key properties of (1R,9S,10R,12R,14S,15S)-9,15-bis(4-methoxyphenyl)-12-methyl-17-prop-2-enylsulfanyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6,16-tetraene-4,5-diol?
(1R,9S,10R,12R,14S,15S)-9,15-bis(4-methoxyphenyl)-12-methyl-17-prop-2-enylsulfanyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6,16-tetraene-4,5-diol has a molecular weight of 572.73 g/mol, XLogP of 6.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R,12R,14S,15S)-9,15-bis(4-methoxyphenyl)-12-methyl-17-prop-2-enylsulfanyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6,16-tetraene-4,5-diol is sourced from PubChem (CID 124771222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).