(1R,9S,10R,14R,15R)-4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione

C29H30N2O5S — CID 51421541

IUPAC(1R,9S,10R,14R,15R)-4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione
SMILESCOc1ccc([C@H]2c3ccc(O)c(O)c3O[C@@]34NC(=S)N[C@@H](c5ccc(OC)cc5)[C@H]3CCC[C@H]24)cc1
InChIInChI=1S/C29H30N2O5S/c1-34-18-10-6-16(7-11-18)24-20-14-15-23(32)26(33)27(20)36-29-21(24)4-3-5-22(29)25(30-28(37)31-29)17-8-12-19(35-2)13-9-17/h6-15,21-22,24-25,32-33H,3-5H2,1-2H3,(H2,30,31,37)/t21-,22-,24+,25+,29-/m1/s1
InChIKeyISPSPYAXVKKUQA-XNIAFWOFSA-N
MW518.64 g/mol
LogP4.97
Rot. Bonds4

About (1R,9S,10R,14R,15R)-4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione

(1R,9S,10R,14R,15R)-4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione (PubChem CID 51421541) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is (1R,9S,10R,14R,15R)-4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione.

Molecular Properties

Compound Name(1R,9S,10R,14R,15R)-4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione
PubChem CID51421541
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC Name(1R,9S,10R,14R,15R)-4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione
SMILESCOc1ccc([C@H]2c3ccc(O)c(O)c3O[C@@]34NC(=S)N[C@@H](c5ccc(OC)cc5)[C@H]3CCC[C@H]24)cc1
InChIInChI=1S/C29H30N2O5S/c1-34-18-10-6-16(7-11-18)24-20-14-15-23(32)26(33)27(20)36-29-21(24)4-3-5-22(29)25(30-28(37)31-29)17-8-12-19(35-2)13-9-17/h6-15,21-22,24-25,32-33H,3-5H2,1-2H3,(H2,30,31,37)/t21-,22-,24+,25+,29-/m1/s1
InChIKeyISPSPYAXVKKUQA-XNIAFWOFSA-N
XLogP4.97
TPSA92.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,9S,10R,14R,15R)-4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione with MolForge

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Related Compounds

4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione
CID 3587247
(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
(1S,9S,10S,14R,15R)-6-chloro-5-hydroxy-9,15-diphenyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene-17-thione
CID 98398283
(15R,16S,18S,20R,21R,25R)-18-methyl-15,21-diphenyl-23-sulfanylidene-3,10,26-trioxa-22,24-diazahexacyclo[12.12.0.02,11.04,9.016,25.020,25]hexacosa-1(14),2(11),4(9),5,7,12-hexaene-6,7-dicarbonitrile
CID 124528252
8-methoxy-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine
CID 22767499
2-[2-(4-methoxyphenyl)piperidin-3-yl]propan-2-ol;hydrochloride
CID 21436294
[(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 9499514
[4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 4531288
(2R,3R)-2-cyclohexyl-3-(4-methoxyphenyl)oxirane
CID 11207019
6-[(4-methoxyphenyl)methyl]bicyclo[3.1.0]hexan-6-ol
CID 79331242
5-methoxy-2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazolidin-3-yl]phenol
CID 156590486
[4-hydroxy-6-(4-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone
CID 162537993

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R,14R,15R)-4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione?
The IUPAC name of (1R,9S,10R,14R,15R)-4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione (CID 51421541) is (1R,9S,10R,14R,15R)-4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione.
What is the SMILES notation for (1R,9S,10R,14R,15R)-4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione?
The canonical SMILES for (1R,9S,10R,14R,15R)-4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione is COc1ccc([C@H]2c3ccc(O)c(O)c3O[C@@]34NC(=S)N[C@@H](c5ccc(OC)cc5)[C@H]3CCC[C@H]24)cc1.
What is the InChIKey of (1R,9S,10R,14R,15R)-4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione?
The InChIKey is ISPSPYAXVKKUQA-XNIAFWOFSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-34-18-10-6-16(7-11-18)24-20-14-15-23(32)26(33)27(20)36-29-21(24)4-3-5-22(29)25(30-28(37)31-29)17-8-12-19(35-2)13-9-17/h6-15,21-22,24-25,32-33H,3-5H2,1-2H3,(H2,30,31,37)/t21-,22-,24+,25+,29-/m1/s1.
What are the key properties of (1R,9S,10R,14R,15R)-4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione?
(1R,9S,10R,14R,15R)-4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione has a molecular weight of 518.64 g/mol, XLogP of 4.97, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R,14R,15R)-4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione is sourced from PubChem (CID 51421541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).