33,35-dimethoxy-13,20-dithiaheptacyclo[30.2.2.215,18.04,27.06,29.09,22.011,24]octatriaconta-1(34),4(27),5,9,11(24),15,17,22,28,32,35,37-dodecaene

C38H40O2S2 — CID 12668703

IUPAC33,35-dimethoxy-13,20-dithiaheptacyclo[30.2.2.215,18.04,27.06,29.09,22.011,24]octatriaconta-1(34),4(27),5,9,11(24),15,17,22,28,32,35,37-dodecaene
SMILESCOc1cc2c(OC)cc1CCc1cc3c(cc1CCc1cc4c(cc1CSCc1ccc(cc1)CSC4)CC3)CC2
InChIInChI=1S/C38H40O2S2/c1-39-37-19-34-14-12-30-16-27-7-9-31-17-36-24-42-22-26-5-3-25(4-6-26)21-41-23-35(31)18-32(36)10-8-28(30)15-29(27)11-13-33(37)20-38(34)40-2/h3-6,15-20H,7-14,21-24H2,1-2H3
InChIKeyACDYPUQQJUPULL-UHFFFAOYSA-N
MW592.87 g/mol
LogP8.65
Rot. Bonds2

About 33,35-dimethoxy-13,20-dithiaheptacyclo[30.2.2.215,18.04,27.06,29.09,22.011,24]octatriaconta-1(34),4(27),5,9,11(24),15,17,22,28,32,35,37-dodecaene

33,35-dimethoxy-13,20-dithiaheptacyclo[30.2.2.215,18.04,27.06,29.09,22.011,24]octatriaconta-1(34),4(27),5,9,11(24),15,17,22,28,32,35,37-dodecaene (PubChem CID 12668703) has the molecular formula C38H40O2S2 and a molecular weight of 592.87 g/mol. Its IUPAC name is 33,35-dimethoxy-13,20-dithiaheptacyclo[30.2.2.215,18.04,27.06,29.09,22.011,24]octatriaconta-1(34),4(27),5,9,11(24),15,17,22,28,32,35,37-dodecaene.

Molecular Properties

Compound Name33,35-dimethoxy-13,20-dithiaheptacyclo[30.2.2.215,18.04,27.06,29.09,22.011,24]octatriaconta-1(34),4(27),5,9,11(24),15,17,22,28,32,35,37-dodecaene
PubChem CID12668703
Molecular FormulaC38H40O2S2
Molecular Weight592.87 g/mol
Exact Mass592.25
IUPAC Name33,35-dimethoxy-13,20-dithiaheptacyclo[30.2.2.215,18.04,27.06,29.09,22.011,24]octatriaconta-1(34),4(27),5,9,11(24),15,17,22,28,32,35,37-dodecaene
SMILESCOc1cc2c(OC)cc1CCc1cc3c(cc1CCc1cc4c(cc1CSCc1ccc(cc1)CSC4)CC3)CC2
InChIInChI=1S/C38H40O2S2/c1-39-37-19-34-14-12-30-16-27-7-9-31-17-36-24-42-22-26-5-3-25(4-6-26)21-41-23-35(31)18-32(36)10-8-28(30)15-29(27)11-13-33(37)20-38(34)40-2/h3-6,15-20H,7-14,21-24H2,1-2H3
InChIKeyACDYPUQQJUPULL-UHFFFAOYSA-N
XLogP8.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.87
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 33,35-dimethoxy-13,20-dithiaheptacyclo[30.2.2.215,18.04,27.06,29.09,22.011,24]octatriaconta-1(34),4(27),5,9,11(24),15,17,22,28,32,35,37-dodecaene with MolForge

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Related Compounds

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6,15-dimethoxy-13,17-dimethyl-3,10-dithiatricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaene
CID 121337465
5,12-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
CID 15073818
1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine
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6,7,14,15-tetramethoxytetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene
CID 172869288
15,17-dimethoxybicyclo[12.2.2]octadeca-1(16),14,17-triene
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3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene
CID 101407667
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
6,17,23,34-tetramethoxypentacyclo[29.3.1.15,9.114,18.122,26]octatriaconta-1(34),5,7,9(38),14(37),15,17,22,24,26(36),31(35),32-dodecaene
CID 11802005
6,13,20,22,24,26-hexamethoxy-3λ6,10λ6,17λ6-trithiatetracyclo[17.2.2.25,8.212,15]heptacosa-1(21),5(27),6,8(26),12,14,19,22,24-nonaene 3,3,10,10,17,17-hexaoxide
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Frequently Asked Questions

What is the IUPAC name of 33,35-dimethoxy-13,20-dithiaheptacyclo[30.2.2.215,18.04,27.06,29.09,22.011,24]octatriaconta-1(34),4(27),5,9,11(24),15,17,22,28,32,35,37-dodecaene?
The IUPAC name of 33,35-dimethoxy-13,20-dithiaheptacyclo[30.2.2.215,18.04,27.06,29.09,22.011,24]octatriaconta-1(34),4(27),5,9,11(24),15,17,22,28,32,35,37-dodecaene (CID 12668703) is 33,35-dimethoxy-13,20-dithiaheptacyclo[30.2.2.215,18.04,27.06,29.09,22.011,24]octatriaconta-1(34),4(27),5,9,11(24),15,17,22,28,32,35,37-dodecaene.
What is the SMILES notation for 33,35-dimethoxy-13,20-dithiaheptacyclo[30.2.2.215,18.04,27.06,29.09,22.011,24]octatriaconta-1(34),4(27),5,9,11(24),15,17,22,28,32,35,37-dodecaene?
The canonical SMILES for 33,35-dimethoxy-13,20-dithiaheptacyclo[30.2.2.215,18.04,27.06,29.09,22.011,24]octatriaconta-1(34),4(27),5,9,11(24),15,17,22,28,32,35,37-dodecaene is COc1cc2c(OC)cc1CCc1cc3c(cc1CCc1cc4c(cc1CSCc1ccc(cc1)CSC4)CC3)CC2.
What is the InChIKey of 33,35-dimethoxy-13,20-dithiaheptacyclo[30.2.2.215,18.04,27.06,29.09,22.011,24]octatriaconta-1(34),4(27),5,9,11(24),15,17,22,28,32,35,37-dodecaene?
The InChIKey is ACDYPUQQJUPULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O2S2/c1-39-37-19-34-14-12-30-16-27-7-9-31-17-36-24-42-22-26-5-3-25(4-6-26)21-41-23-35(31)18-32(36)10-8-28(30)15-29(27)11-13-33(37)20-38(34)40-2/h3-6,15-20H,7-14,21-24H2,1-2H3.
What are the key properties of 33,35-dimethoxy-13,20-dithiaheptacyclo[30.2.2.215,18.04,27.06,29.09,22.011,24]octatriaconta-1(34),4(27),5,9,11(24),15,17,22,28,32,35,37-dodecaene?
33,35-dimethoxy-13,20-dithiaheptacyclo[30.2.2.215,18.04,27.06,29.09,22.011,24]octatriaconta-1(34),4(27),5,9,11(24),15,17,22,28,32,35,37-dodecaene has a molecular weight of 592.87 g/mol, XLogP of 8.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 33,35-dimethoxy-13,20-dithiaheptacyclo[30.2.2.215,18.04,27.06,29.09,22.011,24]octatriaconta-1(34),4(27),5,9,11(24),15,17,22,28,32,35,37-dodecaene is sourced from PubChem (CID 12668703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).