undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaene-3,22-diol

C40H26O2 — CID 102351622

IUPACundecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaene-3,22-diol
SMILESOc1c2c(c(O)c3c1C1CC3c3cc4cc5ccccc5cc4cc31)C1CC2c2cc3cc4ccccc4cc3cc21
InChIInChI=1S/C40H26O2/c41-39-35-31-17-32(28-14-24-10-20-6-2-1-5-19(20)9-23(24)13-27(28)31)36(35)40(42)38-34-18-33(37(38)39)29-15-25-11-21-7-3-4-8-22(21)12-26(25)16-30(29)34/h1-16,31-34,41-42H,17-18H2
InChIKeyARFRXEQKXBSWOQ-UHFFFAOYSA-N
MW538.65 g/mol
LogP9.67
Rot. Bonds

About undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaene-3,22-diol

undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaene-3,22-diol (PubChem CID 102351622) has the molecular formula C40H26O2 and a molecular weight of 538.65 g/mol. Its IUPAC name is undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaene-3,22-diol.

Molecular Properties

Compound Nameundecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaene-3,22-diol
PubChem CID102351622
Molecular FormulaC40H26O2
Molecular Weight538.65 g/mol
Exact Mass538.19
IUPAC Nameundecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaene-3,22-diol
SMILESOc1c2c(c(O)c3c1C1CC3c3cc4cc5ccccc5cc4cc31)C1CC2c2cc3cc4ccccc4cc3cc21
InChIInChI=1S/C40H26O2/c41-39-35-31-17-32(28-14-24-10-20-6-2-1-5-19(20)9-23(24)13-27(28)31)36(35)40(42)38-34-18-33(37(38)39)29-15-25-11-21-7-3-4-8-22(21)12-26(25)16-30(29)34/h1-16,31-34,41-42H,17-18H2
InChIKeyARFRXEQKXBSWOQ-UHFFFAOYSA-N
XLogP9.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaene-3,22-diol with MolForge

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Related Compounds

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CID 58625358
[(1R,5S,20R,24S)-22-[hydroxy(methyl)phosphoryl]oxy-3-undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaenyl]oxy-methylphosphinic acid
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dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
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CID 91470616
(1S,2S,3R,18S,19R,20R)-21,22-dimethylideneheptacyclo[18.2.2.13,18.02,19.04,17.06,15.08,13]pentacosa-4,6,8,10,12,14,16-heptaene
CID 10783954
anthracene;silane
CID 131739126
lithium anthracene
CID 22662646
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CID 173418141
CID 158474185
CID 158474185
tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene
CID 23399582

Frequently Asked Questions

What is the IUPAC name of undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaene-3,22-diol?
The IUPAC name of undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaene-3,22-diol (CID 102351622) is undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaene-3,22-diol.
What is the SMILES notation for undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaene-3,22-diol?
The canonical SMILES for undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaene-3,22-diol is Oc1c2c(c(O)c3c1C1CC3c3cc4cc5ccccc5cc4cc31)C1CC2c2cc3cc4ccccc4cc3cc21.
What is the InChIKey of undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaene-3,22-diol?
The InChIKey is ARFRXEQKXBSWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26O2/c41-39-35-31-17-32(28-14-24-10-20-6-2-1-5-19(20)9-23(24)13-27(28)31)36(35)40(42)38-34-18-33(37(38)39)29-15-25-11-21-7-3-4-8-22(21)12-26(25)16-30(29)34/h1-16,31-34,41-42H,17-18H2.
What are the key properties of undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaene-3,22-diol?
undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaene-3,22-diol has a molecular weight of 538.65 g/mol, XLogP of 9.67, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaene-3,22-diol is sourced from PubChem (CID 102351622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).