(1R,2S,3S,5S,8S,9S,11R,16S,17R)-3,9,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione

C20H26O6 — CID 162867677

IUPAC(1R,2S,3S,5S,8S,9S,11R,16S,17R)-3,9,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione
SMILESC=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@]12CCCC(C)(C)[C@H]1C(=O)[C@@]3(O)[C@H]2O
InChIInChI=1S/C20H26O6/c1-8-9-7-10(21)11-18-6-4-5-17(2,3)12(18)15(24)20(26,16(18)25)19(11,13(8)22)14(9)23/h9-12,14,16,21,23,25-26H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14+,16-,18+,19-,20+/m0/s1
InChIKeyYCJQKTJYPZVQBL-RSDQRAIZSA-N
MW362.42 g/mol
LogP-0.03
Rot. Bonds

About (1R,2S,3S,5S,8S,9S,11R,16S,17R)-3,9,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione

(1R,2S,3S,5S,8S,9S,11R,16S,17R)-3,9,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione (PubChem CID 162867677) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (1R,2S,3S,5S,8S,9S,11R,16S,17R)-3,9,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione.

Molecular Properties

Compound Name(1R,2S,3S,5S,8S,9S,11R,16S,17R)-3,9,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione
PubChem CID162867677
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(1R,2S,3S,5S,8S,9S,11R,16S,17R)-3,9,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione
SMILESC=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@]12CCCC(C)(C)[C@H]1C(=O)[C@@]3(O)[C@H]2O
InChIInChI=1S/C20H26O6/c1-8-9-7-10(21)11-18-6-4-5-17(2,3)12(18)15(24)20(26,16(18)25)19(11,13(8)22)14(9)23/h9-12,14,16,21,23,25-26H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14+,16-,18+,19-,20+/m0/s1
InChIKeyYCJQKTJYPZVQBL-RSDQRAIZSA-N
XLogP-0.03
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2S,3S,5S,8S,9S,11R,16S,17R)-3,9,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione with MolForge

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Related Compounds

(1R,2R,3S,5S,8R,9S,11S,13S,14S,15R)-3,13,14-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
CID 163094566
(1R,2S,5S,8R,9S,11R,15S,18R)-3,9,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 11726283
(1S,2S,5S,8R,9S,10S,11R,14S,15S,18R)-9,10,14,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 121250141
(1R,5R,8R,10S,11R,14S,17S,18R,19S,20R)-10,19,20-trihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.7.2.111,14.01,8.05,18.011,17]icosan-12-one
CID 162995905
(1S,2S,9R,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 44891247
(1S,5S,10S,11R,15R,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 162698285
2,11,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 75220966
(1S,4R,9R,10S,13R,16R)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 10614344
4,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one
CID 72994054
(1S,2S,5S,8R,10S,11R,15S,16R,18R)-9,10,15,16,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 163185140
(1S,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol
CID 56673381
[(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-aminobutanoate
CID 155513811

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S,8S,9S,11R,16S,17R)-3,9,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione?
The IUPAC name of (1R,2S,3S,5S,8S,9S,11R,16S,17R)-3,9,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione (CID 162867677) is (1R,2S,3S,5S,8S,9S,11R,16S,17R)-3,9,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione.
What is the SMILES notation for (1R,2S,3S,5S,8S,9S,11R,16S,17R)-3,9,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione?
The canonical SMILES for (1R,2S,3S,5S,8S,9S,11R,16S,17R)-3,9,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione is C=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@]12CCCC(C)(C)[C@H]1C(=O)[C@@]3(O)[C@H]2O.
What is the InChIKey of (1R,2S,3S,5S,8S,9S,11R,16S,17R)-3,9,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione?
The InChIKey is YCJQKTJYPZVQBL-RSDQRAIZSA-N. The full InChI is InChI=1S/C20H26O6/c1-8-9-7-10(21)11-18-6-4-5-17(2,3)12(18)15(24)20(26,16(18)25)19(11,13(8)22)14(9)23/h9-12,14,16,21,23,25-26H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14+,16-,18+,19-,20+/m0/s1.
What are the key properties of (1R,2S,3S,5S,8S,9S,11R,16S,17R)-3,9,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione?
(1R,2S,3S,5S,8S,9S,11R,16S,17R)-3,9,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione has a molecular weight of 362.42 g/mol, XLogP of -0.03, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S,8S,9S,11R,16S,17R)-3,9,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione is sourced from PubChem (CID 162867677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).