pentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20(28),23(27),24-dodecaene-27,28,29,30-tetrol

C30H28O4 — CID 102437772

IUPACpentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20(28),23(27),24-dodecaene-27,28,29,30-tetrol
SMILESOc1c2cccc1Cc1cccc(c1O)CCc1cccc(c1O)Cc1cccc(c1O)CC2
InChIInChI=1S/C30H28O4/c31-27-19-5-1-9-23(27)17-24-10-2-7-21(28(24)32)15-16-22-8-4-12-26(30(22)34)18-25-11-3-6-20(14-13-19)29(25)33/h1-12,31-34H,13-18H2
InChIKeyJALMBQHKBRUJCN-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.57
Rot. Bonds

About pentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20(28),23(27),24-dodecaene-27,28,29,30-tetrol

pentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20(28),23(27),24-dodecaene-27,28,29,30-tetrol (PubChem CID 102437772) has the molecular formula C30H28O4 and a molecular weight of 452.55 g/mol. Its IUPAC name is pentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20(28),23(27),24-dodecaene-27,28,29,30-tetrol.

Molecular Properties

Compound Namepentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20(28),23(27),24-dodecaene-27,28,29,30-tetrol
PubChem CID102437772
Molecular FormulaC30H28O4
Molecular Weight452.55 g/mol
Exact Mass452.20
IUPAC Namepentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20(28),23(27),24-dodecaene-27,28,29,30-tetrol
SMILESOc1c2cccc1Cc1cccc(c1O)CCc1cccc(c1O)Cc1cccc(c1O)CC2
InChIInChI=1S/C30H28O4/c31-27-19-5-1-9-23(27)17-24-10-2-7-21(28(24)32)15-16-22-8-4-12-26(30(22)34)18-25-11-3-6-20(14-13-19)29(25)33/h1-12,31-34H,13-18H2
InChIKeyJALMBQHKBRUJCN-UHFFFAOYSA-N
XLogP5.57
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze pentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20(28),23(27),24-dodecaene-27,28,29,30-tetrol with MolForge

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Related Compounds

hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3(35),4,6,9(34),10,12,15(33),16,18,21,23,25(32),27,29-pentadecaene-31,32,33,34,35-pentol
CID 139180144
pentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),5(36),6,8,13(35),14,16,21,23,25(34),29,31-dodecaene-33,34,35,36-tetrol
CID 14976551
15-methylpentacyclo[22.3.1.13,7.110,14.117,21]hentriaconta-1(27),3,5,7(31),10(30),11,13,17,19,21(29),24(28),25-dodecaene-28,29,30,31-tetrol
CID 145027622
cesium 38,39,40,41,42-pentahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-olate
CID 101247500
5-tert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 10767079
26,28-bis(2-aminoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 11733953
26,28-bis(2-chloroethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 86082596
14,30,35,41-tetramethyl-1,11,14,17,27,30,35,41-octazapentacyclo[25.5.5.511,17.14,8.120,24]tetratetraconta-4(44),5,7,20,22,24(38)-hexaene-38,44-diol
CID 10652251
26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 15796496
26,28-bis(4-chlorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 135163291
chloroform;3,10,30,37-tetraoxaundecacyclo[37.15.7.712,28.118,22.145,49.156,60.02,51.011,16.024,29.038,43.165,69]doheptaconta-1(54),2(51),11(16),12,14,18(71),19,21,24(29),25,27,38(43),39,41,45,47,49(63),52,56(62),57,59,65,67,69(72)-tetracosaene-62,63,71,72-tetrol
CID 139201984
26,28-dipyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 5254700

Frequently Asked Questions

What is the IUPAC name of pentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20(28),23(27),24-dodecaene-27,28,29,30-tetrol?
The IUPAC name of pentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20(28),23(27),24-dodecaene-27,28,29,30-tetrol (CID 102437772) is pentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20(28),23(27),24-dodecaene-27,28,29,30-tetrol.
What is the SMILES notation for pentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20(28),23(27),24-dodecaene-27,28,29,30-tetrol?
The canonical SMILES for pentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20(28),23(27),24-dodecaene-27,28,29,30-tetrol is Oc1c2cccc1Cc1cccc(c1O)CCc1cccc(c1O)Cc1cccc(c1O)CC2.
What is the InChIKey of pentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20(28),23(27),24-dodecaene-27,28,29,30-tetrol?
The InChIKey is JALMBQHKBRUJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O4/c31-27-19-5-1-9-23(27)17-24-10-2-7-21(28(24)32)15-16-22-8-4-12-26(30(22)34)18-25-11-3-6-20(14-13-19)29(25)33/h1-12,31-34H,13-18H2.
What are the key properties of pentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20(28),23(27),24-dodecaene-27,28,29,30-tetrol?
pentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20(28),23(27),24-dodecaene-27,28,29,30-tetrol has a molecular weight of 452.55 g/mol, XLogP of 5.57, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20(28),23(27),24-dodecaene-27,28,29,30-tetrol is sourced from PubChem (CID 102437772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).