3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

C25H27NO4S — CID 123946087

IUPAC3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CC2C3C(Sc4ccccc4C)c4ccc(O)c(O)c4C2(CCN3C)CC1=O
InChIInChI=1S/C25H27NO4S/c1-14-6-4-5-7-20(14)31-24-15-8-9-17(27)23(29)21(15)25-10-11-26(2)22(24)16(25)12-19(30-3)18(28)13-25/h4-9,12,16,22,24,27,29H,10-11,13H2,1-3H3
InChIKeyQNLZPAHEIDARRF-UHFFFAOYSA-N
MW437.56 g/mol
LogP4.31
Rot. Bonds3

About 3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (PubChem CID 123946087) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is 3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.

Molecular Properties

Compound Name3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
PubChem CID123946087
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CC2C3C(Sc4ccccc4C)c4ccc(O)c(O)c4C2(CCN3C)CC1=O
InChIInChI=1S/C25H27NO4S/c1-14-6-4-5-7-20(14)31-24-15-8-9-17(27)23(29)21(15)25-10-11-26(2)22(24)16(25)12-19(30-3)18(28)13-25/h4-9,12,16,22,24,27,29H,10-11,13H2,1-3H3
InChIKeyQNLZPAHEIDARRF-UHFFFAOYSA-N
XLogP4.31
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(1R,8R,9R,10S)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 89274460
8-(4-chlorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 123207801
(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 89274484
(1R,8R,9R)-3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 46928070
3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 75240458
(1R,8R,9R)-8-anilino-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 46927996
(1R,8R,9R)-3-hydroxy-4,8,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 46928140
[(1R,8R,9S)-12-methoxy-4,8,17-trimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate
CID 89274476
[(1R,8R)-3-acetyloxy-12-methoxy-8,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate
CID 163519154
[(1R,8R,9R)-3,4-diacetyloxy-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-8-yl] acetate
CID 46928072
(4aR,9S,10R)-9-(2-bromophenyl)sulfanyl-5,6-dihydroxy-2-methoxy-10-methyl-4a-[2-(methylamino)ethyl]-4,9,10,10a-tetrahydrophenanthren-3-one
CID 89283703
(1R,9S,10R)-3-hydroxy-6-[(1R,9S,10R)-3-hydroxy-5,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-5,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 162897173

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The IUPAC name of 3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (CID 123946087) is 3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.
What is the SMILES notation for 3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The canonical SMILES for 3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is COC1=CC2C3C(Sc4ccccc4C)c4ccc(O)c(O)c4C2(CCN3C)CC1=O.
What is the InChIKey of 3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The InChIKey is QNLZPAHEIDARRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-14-6-4-5-7-20(14)31-24-15-8-9-17(27)23(29)21(15)25-10-11-26(2)22(24)16(25)12-19(30-3)18(28)13-25/h4-9,12,16,22,24,27,29H,10-11,13H2,1-3H3.
What are the key properties of 3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one has a molecular weight of 437.56 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is sourced from PubChem (CID 123946087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).