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

C36H40O4 — CID 14976551

IUPACpentacyclo[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
SMILESOc1c2cccc1CCCc1cccc(c1O)CCCc1cccc(c1O)CCCc1cccc(c1O)CCC2
InChIInChI=1S/C36H40O4/c37-33-25-9-1-10-26(33)18-6-20-28-12-3-14-30(35(28)39)22-8-24-32-16-4-15-31(36(32)40)23-7-21-29-13-2-11-27(34(29)38)19-5-17-25/h1-4,9-16,37-40H,5-8,17-24H2
InChIKeySOZILYRQVAMBBK-UHFFFAOYSA-N
MW536.71 g/mol
LogP7.52
Rot. Bonds

About 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

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 (PubChem CID 14976551) has the molecular formula C36H40O4 and a molecular weight of 536.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepentacyclo[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
PubChem CID14976551
Molecular FormulaC36H40O4
Molecular Weight536.71 g/mol
Exact Mass536.29
IUPAC Namepentacyclo[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
SMILESOc1c2cccc1CCCc1cccc(c1O)CCCc1cccc(c1O)CCCc1cccc(c1O)CCC2
InChIInChI=1S/C36H40O4/c37-33-25-9-1-10-26(33)18-6-20-28-12-3-14-30(35(28)39)22-8-24-32-16-4-15-31(36(32)40)23-7-21-29-13-2-11-27(34(29)38)19-5-17-25/h1-4,9-16,37-40H,5-8,17-24H2
InChIKeySOZILYRQVAMBBK-UHFFFAOYSA-N
XLogP7.52
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 57.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1c2cccc1CCCc1cccc(c1O)CCCc1cccc(c1O)CCCc1cccc(c1O)CCC2.
What is the InChIKey of 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?
The InChIKey is SOZILYRQVAMBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O4/c37-33-25-9-1-10-26(33)18-6-20-28-12-3-14-30(35(28)39)22-8-24-32-16-4-15-31(36(32)40)23-7-21-29-13-2-11-27(34(29)38)19-5-17-25/h1-4,9-16,37-40H,5-8,17-24H2.
What are the key properties of 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?
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 has a molecular weight of 536.71 g/mol, XLogP of 7.52, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14976551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).