5,8,10,14,20,23,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.02,11.02,15.04,9.017,26.019,24]octacosa-4,6,8,10,17(26),19,21,23-octaene-3,12,18,25,27-pentone

C30H22O12 — CID 138398591

IUPAC5,8,10,14,20,23,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.02,11.02,15.04,9.017,26.019,24]octacosa-4,6,8,10,17(26),19,21,23-octaene-3,12,18,25,27-pentone
SMILESCc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)C(=O)C2C(O)C1C1C(O)CC(=O)C3=C(O)c4c(O)cc(C)c(O)c4C(=O)C321
InChIInChI=1S/C30H22O12/c1-6-3-8(31)12-16(22(6)35)25(38)14-15-19-10(33)5-11(34)20-26(39)13-9(32)4-7(2)23(36)18(13)29(42)30(19,20)21(27(15)40)28(41)17(14)24(12)37/h3-4,10,15,19,21,27,31-33,35-36,39-40H,5H2,1-2H3
InChIKeyNYZUFCNQVDNNGN-UHFFFAOYSA-N
MW574.49 g/mol
LogP1.09
Rot. Bonds

About 5,8,10,14,20,23,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.02,11.02,15.04,9.017,26.019,24]octacosa-4,6,8,10,17(26),19,21,23-octaene-3,12,18,25,27-pentone

5,8,10,14,20,23,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.02,11.02,15.04,9.017,26.019,24]octacosa-4,6,8,10,17(26),19,21,23-octaene-3,12,18,25,27-pentone (PubChem CID 138398591) has the molecular formula C30H22O12 and a molecular weight of 574.49 g/mol. Its IUPAC name is 5,8,10,14,20,23,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.02,11.02,15.04,9.017,26.019,24]octacosa-4,6,8,10,17(26),19,21,23-octaene-3,12,18,25,27-pentone.

Molecular Properties

Compound Name5,8,10,14,20,23,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.02,11.02,15.04,9.017,26.019,24]octacosa-4,6,8,10,17(26),19,21,23-octaene-3,12,18,25,27-pentone
PubChem CID138398591
Molecular FormulaC30H22O12
Molecular Weight574.49 g/mol
Exact Mass574.11
IUPAC Name5,8,10,14,20,23,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.02,11.02,15.04,9.017,26.019,24]octacosa-4,6,8,10,17(26),19,21,23-octaene-3,12,18,25,27-pentone
SMILESCc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)C(=O)C2C(O)C1C1C(O)CC(=O)C3=C(O)c4c(O)cc(C)c(O)c4C(=O)C321
InChIInChI=1S/C30H22O12/c1-6-3-8(31)12-16(22(6)35)25(38)14-15-19-10(33)5-11(34)20-26(39)13-9(32)4-7(2)23(36)18(13)29(42)30(19,20)21(27(15)40)28(41)17(14)24(12)37/h3-4,10,15,19,21,27,31-33,35-36,39-40H,5H2,1-2H3
InChIKeyNYZUFCNQVDNNGN-UHFFFAOYSA-N
XLogP1.09
TPSA226.96 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.49
LogP ≤ 51.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5,8,10,14,20,23,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.02,11.02,15.04,9.017,26.019,24]octacosa-4,6,8,10,17(26),19,21,23-octaene-3,12,18,25,27-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8,10,14,20,23,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.02,11.02,15.04,9.017,26.019,24]octacosa-4,6,8,10,17(26),19,21,23-octaene-3,12,18,25,27-pentone?
The IUPAC name of 5,8,10,14,20,23,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.02,11.02,15.04,9.017,26.019,24]octacosa-4,6,8,10,17(26),19,21,23-octaene-3,12,18,25,27-pentone (CID 138398591) is 5,8,10,14,20,23,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.02,11.02,15.04,9.017,26.019,24]octacosa-4,6,8,10,17(26),19,21,23-octaene-3,12,18,25,27-pentone.
What is the SMILES notation for 5,8,10,14,20,23,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.02,11.02,15.04,9.017,26.019,24]octacosa-4,6,8,10,17(26),19,21,23-octaene-3,12,18,25,27-pentone?
The canonical SMILES for 5,8,10,14,20,23,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.02,11.02,15.04,9.017,26.019,24]octacosa-4,6,8,10,17(26),19,21,23-octaene-3,12,18,25,27-pentone is Cc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)C(=O)C2C(O)C1C1C(O)CC(=O)C3=C(O)c4c(O)cc(C)c(O)c4C(=O)C321.
What is the InChIKey of 5,8,10,14,20,23,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.02,11.02,15.04,9.017,26.019,24]octacosa-4,6,8,10,17(26),19,21,23-octaene-3,12,18,25,27-pentone?
The InChIKey is NYZUFCNQVDNNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O12/c1-6-3-8(31)12-16(22(6)35)25(38)14-15-19-10(33)5-11(34)20-26(39)13-9(32)4-7(2)23(36)18(13)29(42)30(19,20)21(27(15)40)28(41)17(14)24(12)37/h3-4,10,15,19,21,27,31-33,35-36,39-40H,5H2,1-2H3.
What are the key properties of 5,8,10,14,20,23,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.02,11.02,15.04,9.017,26.019,24]octacosa-4,6,8,10,17(26),19,21,23-octaene-3,12,18,25,27-pentone?
5,8,10,14,20,23,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.02,11.02,15.04,9.017,26.019,24]octacosa-4,6,8,10,17(26),19,21,23-octaene-3,12,18,25,27-pentone has a molecular weight of 574.49 g/mol, XLogP of 1.09, 0 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,10,14,20,23,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.02,11.02,15.04,9.017,26.019,24]octacosa-4,6,8,10,17(26),19,21,23-octaene-3,12,18,25,27-pentone is sourced from PubChem (CID 138398591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).