(8S)-8-ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol

C30H28O6 — CID 162982767

IUPAC(8S)-8-ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol
SMILESCCO[C@H]1Cc2cccc(c2)Oc2c(O)cccc2CCc2ccc(cc2)Oc2cc1cc(O)c2O
InChIInChI=1S/C30H28O6/c1-2-34-27-16-20-5-3-7-24(15-20)36-30-21(6-4-8-25(30)31)12-9-19-10-13-23(14-11-19)35-28-18-22(27)17-26(32)29(28)33/h3-8,10-11,13-15,17-18,27,31-33H,2,9,12,16H2,1H3/t27-/m0/s1
InChIKeySXTGHJPQOPMJBE-MHZLTWQESA-N
MW484.55 g/mol
LogP6.81
Rot. Bonds2

About (8S)-8-ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol

(8S)-8-ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol (PubChem CID 162982767) has the molecular formula C30H28O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is (8S)-8-ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol.

Molecular Properties

Compound Name(8S)-8-ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol
PubChem CID162982767
Molecular FormulaC30H28O6
Molecular Weight484.55 g/mol
Exact Mass484.19
IUPAC Name(8S)-8-ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol
SMILESCCO[C@H]1Cc2cccc(c2)Oc2c(O)cccc2CCc2ccc(cc2)Oc2cc1cc(O)c2O
InChIInChI=1S/C30H28O6/c1-2-34-27-16-20-5-3-7-24(15-20)36-30-21(6-4-8-25(30)31)12-9-19-10-13-23(14-11-19)35-28-18-22(27)17-26(32)29(28)33/h3-8,10-11,13-15,17-18,27,31-33H,2,9,12,16H2,1H3/t27-/m0/s1
InChIKeySXTGHJPQOPMJBE-MHZLTWQESA-N
XLogP6.81
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8S)-8-ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol with MolForge

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Related Compounds

2,15-dioxapentacyclo[22.3.1.13,7.110,14.016,21]triaconta-1(27),3(30),4,6,10(29),11,13,16(21),17,19,24(28),25-dodecaene-4,5,17-triol
CID 101050879
18-(dimethylamino)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol
CID 57399229
4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol
CID 15894571
2,16-dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3,5,7(30),10(15),11,13,17(22),18,20,25,28-dodecaene-4,12,18-triol
CID 71593293
14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2,4,6,10(29),11,13(28),15,17,19(27),22,25-dodecaene
CID 24860516
2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaene-4,17,25-triol
CID 86573262
4-[(dimethylamino)methyl]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol
CID 57395769
(8R,22R)-28-methoxy-7,23-dimethyl-16,30,32-trioxa-7,23-diazaoctacyclo[20.9.3.217,20.14,31.03,8.010,15.026,34.029,33]heptatriaconta-1(31),2,4(35),10(15),11,13,17(37),18,20(36),26,28,33-dodecaen-14-ol
CID 163067077
2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3(30),4,6,10,12,14(29),16(28),17,19,23,25-dodecaene-4,5,12,13,17,18,25,26-octol
CID 172870389
(12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
CID 138550129
(11S)-11-methyl-11,12-dihydrobenzo[d][1,6]benzodioxocine-4,7-diol
CID 123336410
2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3(30),4,6,10,12,14(29),16(28),17,19,23(27),24-dodecaene-4,5,12,13,17,18,26-heptol
CID 172870391

Frequently Asked Questions

What is the IUPAC name of (8S)-8-ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol?
The IUPAC name of (8S)-8-ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol (CID 162982767) is (8S)-8-ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol.
What is the SMILES notation for (8S)-8-ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol?
The canonical SMILES for (8S)-8-ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol is CCO[C@H]1Cc2cccc(c2)Oc2c(O)cccc2CCc2ccc(cc2)Oc2cc1cc(O)c2O.
What is the InChIKey of (8S)-8-ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol?
The InChIKey is SXTGHJPQOPMJBE-MHZLTWQESA-N. The full InChI is InChI=1S/C30H28O6/c1-2-34-27-16-20-5-3-7-24(15-20)36-30-21(6-4-8-25(30)31)12-9-19-10-13-23(14-11-19)35-28-18-22(27)17-26(32)29(28)33/h3-8,10-11,13-15,17-18,27,31-33H,2,9,12,16H2,1H3/t27-/m0/s1.
What are the key properties of (8S)-8-ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol?
(8S)-8-ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol has a molecular weight of 484.55 g/mol, XLogP of 6.81, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol is sourced from PubChem (CID 162982767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).