(12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

C21H24O6 — CID 162802441

IUPAC(12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
SMILESCOc1c2cc(c(O)c1OC)C[C@@H](O)CCC(=O)CCc1ccc(O)c-2c1
InChIInChI=1S/C21H24O6/c1-26-20-17-11-13(19(25)21(20)27-2)10-15(23)7-6-14(22)5-3-12-4-8-18(24)16(17)9-12/h4,8-9,11,15,23-25H,3,5-7,10H2,1-2H3/t15-/m0/s1
InChIKeyQQZDVULKNUMTAM-HNNXBMFYSA-N
MW372.42 g/mol
LogP2.98
Rot. Bonds2

About (12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

(12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one (PubChem CID 162802441) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is (12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one.

Molecular Properties

Compound Name(12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
PubChem CID162802441
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name(12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
SMILESCOc1c2cc(c(O)c1OC)C[C@@H](O)CCC(=O)CCc1ccc(O)c-2c1
InChIInChI=1S/C21H24O6/c1-26-20-17-11-13(19(25)21(20)27-2)10-15(23)7-6-14(22)5-3-12-4-8-18(24)16(17)9-12/h4,8-9,11,15,23-25H,3,5-7,10H2,1-2H3/t15-/m0/s1
InChIKeyQQZDVULKNUMTAM-HNNXBMFYSA-N
XLogP2.98
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one with MolForge

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Related Compounds

15,16-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,17-triol
CID 45360038
4,17-dihydroxy-3-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
CID 10663889
(17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate
CID 146355388
(2S,3R,4S,5R)-2-[[(9R)-3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]oxane-3,4,5-triol
CID 162968106
4-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 162867791
4,17-dihydroxy-3,11-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one
CID 162904784
4,16-dihydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 10759713
(8S,12R)-3,20-dihydroxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaen-14-one
CID 10872291
17-hydroxy-5-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
CID 162814781
(8R,9S,12S)-3,8,9,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-10-one
CID 162889467
7-hydroxy-2,3,4-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 71271654
(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl) hexadecanoate
CID 123290776

Frequently Asked Questions

What is the IUPAC name of (12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one?
The IUPAC name of (12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one (CID 162802441) is (12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one.
What is the SMILES notation for (12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one?
The canonical SMILES for (12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one is COc1c2cc(c(O)c1OC)C[C@@H](O)CCC(=O)CCc1ccc(O)c-2c1.
What is the InChIKey of (12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one?
The InChIKey is QQZDVULKNUMTAM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24O6/c1-26-20-17-11-13(19(25)21(20)27-2)10-15(23)7-6-14(22)5-3-12-4-8-18(24)16(17)9-12/h4,8-9,11,15,23-25H,3,5-7,10H2,1-2H3/t15-/m0/s1.
What are the key properties of (12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one?
(12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one has a molecular weight of 372.42 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one is sourced from PubChem (CID 162802441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).