(13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one

C30H32O7 — CID 163016984

IUPAC(13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one
SMILESCC(C)=CCc1c(O)c2c3c(c1O)-c1oc4cc(O)c(CC=C(C)C)c(O)c4c(=O)c1C[C@H]3C(C)(C)O2
InChIInChI=1S/C30H32O7/c1-13(2)7-9-15-19(31)12-20-22(24(15)32)26(34)17-11-18-21-23(28(17)36-20)25(33)16(10-8-14(3)4)27(35)29(21)37-30(18,5)6/h7-8,12,18,31-33,35H,9-11H2,1-6H3/t18-/m1/s1
InChIKeySJUWWYNGZUTHAY-GOSISDBHSA-N
MW504.58 g/mol
LogP6.11
Rot. Bonds4

About (13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one

(13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one (PubChem CID 163016984) has the molecular formula C30H32O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is (13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one.

Molecular Properties

Compound Name(13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one
PubChem CID163016984
Molecular FormulaC30H32O7
Molecular Weight504.58 g/mol
Exact Mass504.21
IUPAC Name(13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one
SMILESCC(C)=CCc1c(O)c2c3c(c1O)-c1oc4cc(O)c(CC=C(C)C)c(O)c4c(=O)c1C[C@H]3C(C)(C)O2
InChIInChI=1S/C30H32O7/c1-13(2)7-9-15-19(31)12-20-22(24(15)32)26(34)17-11-18-21-23(28(17)36-20)25(33)16(10-8-14(3)4)27(35)29(21)37-30(18,5)6/h7-8,12,18,31-33,35H,9-11H2,1-6H3/t18-/m1/s1
InChIKeySJUWWYNGZUTHAY-GOSISDBHSA-N
XLogP6.11
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one with MolForge

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Related Compounds

(13S)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one
CID 163016983
12,21,23-trihydroxy-8,8,18,18-tetramethyl-11-(3-methylbut-2-enyl)-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4,6,10,12,20,22-octaen-14-one
CID 14680593
(2S)-2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one
CID 163048792
3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one
CID 163585997
(17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one
CID 162941298
(2R,4S)-4,6,8-trihydroxy-2,4,7-tris(3-methylbut-2-enyl)-1,2-dihydroxanthene-3,9-dione
CID 162904411
2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
CID 10298511
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
CID 10343070
2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one
CID 162944028
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one
CID 70692085
1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 26250237
3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 10048103

Frequently Asked Questions

What is the IUPAC name of (13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one?
The IUPAC name of (13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one (CID 163016984) is (13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one.
What is the SMILES notation for (13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one?
The canonical SMILES for (13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one is CC(C)=CCc1c(O)c2c3c(c1O)-c1oc4cc(O)c(CC=C(C)C)c(O)c4c(=O)c1C[C@H]3C(C)(C)O2.
What is the InChIKey of (13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one?
The InChIKey is SJUWWYNGZUTHAY-GOSISDBHSA-N. The full InChI is InChI=1S/C30H32O7/c1-13(2)7-9-15-19(31)12-20-22(24(15)32)26(34)17-11-18-21-23(28(17)36-20)25(33)16(10-8-14(3)4)27(35)29(21)37-30(18,5)6/h7-8,12,18,31-33,35H,9-11H2,1-6H3/t18-/m1/s1.
What are the key properties of (13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one?
(13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one has a molecular weight of 504.58 g/mol, XLogP of 6.11, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one is sourced from PubChem (CID 163016984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).