1,8-dihydroxy-3,10-dimethyl-12-propan-2-yl-12,13-dihydronaphtho[1,2-b]phenanthrene-5,6-dione

C27H24O4 — CID 11338894

IUPAC1,8-dihydroxy-3,10-dimethyl-12-propan-2-yl-12,13-dihydronaphtho[1,2-b]phenanthrene-5,6-dione
SMILESCc1cc(O)c2c(c1)C(=O)C(=O)c1cc3c(cc1-2)CC(C(C)C)c1cc(C)cc(O)c1-3
InChIInChI=1S/C27H24O4/c1-12(2)16-9-15-10-19-20(11-17(15)24-18(16)5-13(3)7-22(24)28)26(30)27(31)21-6-14(4)8-23(29)25(19)21/h5-8,10-12,16,28-29H,9H2,1-4H3
InChIKeyKJKATCCXLQTBMC-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.72
Rot. Bonds1

About 1,8-dihydroxy-3,10-dimethyl-12-propan-2-yl-12,13-dihydronaphtho[1,2-b]phenanthrene-5,6-dione

1,8-dihydroxy-3,10-dimethyl-12-propan-2-yl-12,13-dihydronaphtho[1,2-b]phenanthrene-5,6-dione (PubChem CID 11338894) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1,8-dihydroxy-3,10-dimethyl-12-propan-2-yl-12,13-dihydronaphtho[1,2-b]phenanthrene-5,6-dione.

Molecular Properties

Compound Name1,8-dihydroxy-3,10-dimethyl-12-propan-2-yl-12,13-dihydronaphtho[1,2-b]phenanthrene-5,6-dione
PubChem CID11338894
Molecular FormulaC27H24O4
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Name1,8-dihydroxy-3,10-dimethyl-12-propan-2-yl-12,13-dihydronaphtho[1,2-b]phenanthrene-5,6-dione
SMILESCc1cc(O)c2c(c1)C(=O)C(=O)c1cc3c(cc1-2)CC(C(C)C)c1cc(C)cc(O)c1-3
InChIInChI=1S/C27H24O4/c1-12(2)16-9-15-10-19-20(11-17(15)24-18(16)5-13(3)7-22(24)28)26(30)27(31)21-6-14(4)8-23(29)25(19)21/h5-8,10-12,16,28-29H,9H2,1-4H3
InChIKeyKJKATCCXLQTBMC-UHFFFAOYSA-N
XLogP5.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,6,8-trihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)-12,13-dihydronaphtho[1,2-b]phenanthren-5-one
CID 10321835
1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione
CID 25112177
1,3-dibromo-2,4,5-trihydroxy-7-methylanthracene-9,10-dione
CID 10251951
6-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-9-hydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 162848371
1-hydroxy-6-methoxy-3,8-dimethylanthracene-9,10-dione
CID 59981445
2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one
CID 78108747
1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione
CID 102313508
2-amino-1,3,8-trihydroxy-6-methylanthracene-9,10-dione
CID 25235988
(2E)-8-hydroxy-2-(8-hydroxy-4-methoxy-6-methyl-1-oxonaphthalen-2-ylidene)-4-methoxy-6-methylnaphthalen-1-one
CID 15082476
1,3,8-trihydroxy-6-methyl-2-piperidin-1-ylanthracene-9,10-dione
CID 10736770
1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione
CID 3592817
(10S)-10-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 25256851

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3,10-dimethyl-12-propan-2-yl-12,13-dihydronaphtho[1,2-b]phenanthrene-5,6-dione?
The IUPAC name of 1,8-dihydroxy-3,10-dimethyl-12-propan-2-yl-12,13-dihydronaphtho[1,2-b]phenanthrene-5,6-dione (CID 11338894) is 1,8-dihydroxy-3,10-dimethyl-12-propan-2-yl-12,13-dihydronaphtho[1,2-b]phenanthrene-5,6-dione.
What is the SMILES notation for 1,8-dihydroxy-3,10-dimethyl-12-propan-2-yl-12,13-dihydronaphtho[1,2-b]phenanthrene-5,6-dione?
The canonical SMILES for 1,8-dihydroxy-3,10-dimethyl-12-propan-2-yl-12,13-dihydronaphtho[1,2-b]phenanthrene-5,6-dione is Cc1cc(O)c2c(c1)C(=O)C(=O)c1cc3c(cc1-2)CC(C(C)C)c1cc(C)cc(O)c1-3.
What is the InChIKey of 1,8-dihydroxy-3,10-dimethyl-12-propan-2-yl-12,13-dihydronaphtho[1,2-b]phenanthrene-5,6-dione?
The InChIKey is KJKATCCXLQTBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O4/c1-12(2)16-9-15-10-19-20(11-17(15)24-18(16)5-13(3)7-22(24)28)26(30)27(31)21-6-14(4)8-23(29)25(19)21/h5-8,10-12,16,28-29H,9H2,1-4H3.
What are the key properties of 1,8-dihydroxy-3,10-dimethyl-12-propan-2-yl-12,13-dihydronaphtho[1,2-b]phenanthrene-5,6-dione?
1,8-dihydroxy-3,10-dimethyl-12-propan-2-yl-12,13-dihydronaphtho[1,2-b]phenanthrene-5,6-dione has a molecular weight of 412.49 g/mol, XLogP of 5.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3,10-dimethyl-12-propan-2-yl-12,13-dihydronaphtho[1,2-b]phenanthrene-5,6-dione is sourced from PubChem (CID 11338894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).