(1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

C20H30O7 — CID 102189514

IUPAC(1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
SMILESCC1(C)CC[C@H](O)[C@]23CO[C@](O)([C@@H](O)[C@H]12)[C@]12C(=O)[C@H](CO)[C@H](CC[C@@H]31)[C@H]2O
InChIInChI=1S/C20H30O7/c1-17(2)6-5-12(22)18-8-27-20(26,16(25)13(17)18)19-11(18)4-3-9(14(19)23)10(7-21)15(19)24/h9-14,16,21-23,25-26H,3-8H2,1-2H3/t9-,10+,11-,12-,13+,14+,16-,18+,19+,20+/m0/s1
InChIKeyMACHVLUWIKEBPJ-MNELIQDASA-N
MW382.45 g/mol
LogP-0.57
Rot. Bonds1

About (1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

(1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one (PubChem CID 102189514) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is (1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one.

Molecular Properties

Compound Name(1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
PubChem CID102189514
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name(1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
SMILESCC1(C)CC[C@H](O)[C@]23CO[C@](O)([C@@H](O)[C@H]12)[C@]12C(=O)[C@H](CO)[C@H](CC[C@@H]31)[C@H]2O
InChIInChI=1S/C20H30O7/c1-17(2)6-5-12(22)18-8-27-20(26,16(25)13(17)18)19-11(18)4-3-9(14(19)23)10(7-21)15(19)24/h9-14,16,21-23,25-26H,3-8H2,1-2H3/t9-,10+,11-,12-,13+,14+,16-,18+,19+,20+/m0/s1
InChIKeyMACHVLUWIKEBPJ-MNELIQDASA-N
XLogP-0.57
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one with MolForge

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Related Compounds

[(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,5S,6R,8R,9R,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 127048954
[(1S,2S,5S,6R,8R,9S,10S,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 172653351
[(1S,2S,5R,6R,8R,9S,10S,11R,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 70697976
[(1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 56673384
(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
(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,12R,13S,18S,21R)-12,13,18,21-tetrahydroxy-15,15-dimethyl-20-oxa-7,9-diazahexacyclo[10.6.2.15,11.01,14.02,11.06,10]henicosa-6,9-dien-8-one
CID 71548106
[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
CID 163004732
(1R,2S,5S,6R,8R,9S,10S,11R,12S,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-(3-oxobutyl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 162981356
(1R,2R,5S,8R,9R,10R,11S,15R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 125463152
(1S,2S,5S,8S,9R,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 124636605

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?
The IUPAC name of (1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one (CID 102189514) is (1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one.
What is the SMILES notation for (1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?
The canonical SMILES for (1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one is CC1(C)CC[C@H](O)[C@]23CO[C@](O)([C@@H](O)[C@H]12)[C@]12C(=O)[C@H](CO)[C@H](CC[C@@H]31)[C@H]2O.
What is the InChIKey of (1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?
The InChIKey is MACHVLUWIKEBPJ-MNELIQDASA-N. The full InChI is InChI=1S/C20H30O7/c1-17(2)6-5-12(22)18-8-27-20(26,16(25)13(17)18)19-11(18)4-3-9(14(19)23)10(7-21)15(19)24/h9-14,16,21-23,25-26H,3-8H2,1-2H3/t9-,10+,11-,12-,13+,14+,16-,18+,19+,20+/m0/s1.
What are the key properties of (1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?
(1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one has a molecular weight of 382.45 g/mol, XLogP of -0.57, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one is sourced from PubChem (CID 102189514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).