(1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol

C26H40O11 — CID 11800302

IUPAC(1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol
SMILESC=C1C(O)[C@@]23C(CC[C@H]1[C@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)C1C(C)(C)CC[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H40O11/c1-10-11-4-5-13-24-9-35-26(34,25(13,19(10)31)20(11)32)21(33)18(24)23(2,3)7-6-14(24)37-22-17(30)16(29)15(28)12(8-27)36-22/h11-22,27-34H,1,4-9H2,2-3H3/t11-,12-,13?,14+,15-,16+,17-,18?,19?,20-,21+,22+,24-,25+,26+/m1/s1
InChIKeyASHOYUYRRRPHPR-QAHFXTJVSA-N
MW528.60 g/mol
LogP-2.01
Rot. Bonds3

About (1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol

(1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol (PubChem CID 11800302) has the molecular formula C26H40O11 and a molecular weight of 528.60 g/mol. Its IUPAC name is (1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol.

Molecular Properties

Compound Name(1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol
PubChem CID11800302
Molecular FormulaC26H40O11
Molecular Weight528.60 g/mol
Exact Mass528.26
IUPAC Name(1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol
SMILESC=C1C(O)[C@@]23C(CC[C@H]1[C@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)C1C(C)(C)CC[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H40O11/c1-10-11-4-5-13-24-9-35-26(34,25(13,19(10)31)20(11)32)21(33)18(24)23(2,3)7-6-14(24)37-22-17(30)16(29)15(28)12(8-27)36-22/h11-22,27-34H,1,4-9H2,2-3H3/t11-,12-,13?,14+,15-,16+,17-,18?,19?,20-,21+,22+,24-,25+,26+/m1/s1
InChIKeyASHOYUYRRRPHPR-QAHFXTJVSA-N
XLogP-2.01
TPSA189.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 5-2.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol with MolForge

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Related Compounds

(1S,2S,5S,7R,8R,9R,10S,11R,15S,18R)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol
CID 46883404
(1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one
CID 140500380
(3R,4S,4aR,5S)-3-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,5,6,7,8a-hexahydronaphthalen-1-one
CID 45359171
3-methyl-6-[(2S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 91100581
[(1S,2S,5S,6R,8R,9S,10S,11R,15S,18R)-9,10,18-trihydroxy-6-(hydroxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 162858173
(1S,2S,5R,8S,9S,13R,15S)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 11272229
(2R,3R,4S,5S,6R)-2-[[(1R,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25057968
2-(hydroxymethyl)-6-(3,3,5-trimethyloxan-4-yl)oxyoxane-3,4,5-triol
CID 91451783
2-[(2R,4aS,7S,8R,8aR)-8-hydroxy-4a,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 102595392
(2R,3R,4S,5S,6R)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25210009
4-[2-[(1S,2R,4aR,6R,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 51683887
4-[2-[(1R,2S,4aR,6S,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 38362716

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol?
The IUPAC name of (1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol (CID 11800302) is (1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol.
What is the SMILES notation for (1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol?
The canonical SMILES for (1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol is C=C1C(O)[C@@]23C(CC[C@H]1[C@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)C1C(C)(C)CC[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol?
The InChIKey is ASHOYUYRRRPHPR-QAHFXTJVSA-N. The full InChI is InChI=1S/C26H40O11/c1-10-11-4-5-13-24-9-35-26(34,25(13,19(10)31)20(11)32)21(33)18(24)23(2,3)7-6-14(24)37-22-17(30)16(29)15(28)12(8-27)36-22/h11-22,27-34H,1,4-9H2,2-3H3/t11-,12-,13?,14+,15-,16+,17-,18?,19?,20-,21+,22+,24-,25+,26+/m1/s1.
What are the key properties of (1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol?
(1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol has a molecular weight of 528.60 g/mol, XLogP of -2.01, 3 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol is sourced from PubChem (CID 11800302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).