(1S,2S,3S,5S,6S,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

C20H30O7 — CID 162984243

IUPAC(1S,2S,3S,5S,6S,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6,12,12-trimethyl-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[C@@H](C[C@H](O)[C@@H]31)[C@](C)(O)C2=O
InChIInChI=1S/C20H30O7/c1-16(2)5-4-11(22)18-8-27-20(26,14(23)13(16)18)19-7-9(6-10(21)12(18)19)17(3,25)15(19)24/h9-14,21-23,25-26H,4-8H2,1-3H3/t9-,10+,11+,12+,13-,14+,17+,18+,19+,20-/m1/s1
InChIKeyRMUYEULWFKIJCI-PWUISGSDSA-N
MW382.45 g/mol
LogP-0.43
Rot. Bonds

About (1S,2S,3S,5S,6S,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

(1S,2S,3S,5S,6S,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one (PubChem CID 162984243) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is (1S,2S,3S,5S,6S,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one.

Molecular Properties

Compound Name(1S,2S,3S,5S,6S,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
PubChem CID162984243
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name(1S,2S,3S,5S,6S,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6,12,12-trimethyl-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[C@@H](C[C@H](O)[C@@H]31)[C@](C)(O)C2=O
InChIInChI=1S/C20H30O7/c1-16(2)5-4-11(22)18-8-27-20(26,14(23)13(16)18)19-7-9(6-10(21)12(18)19)17(3,25)15(19)24/h9-14,21-23,25-26H,4-8H2,1-3H3/t9-,10+,11+,12+,13-,14+,17+,18+,19+,20-/m1/s1
InChIKeyRMUYEULWFKIJCI-PWUISGSDSA-N
XLogP-0.43
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 5-0.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1S,2S,3S,5S,6S,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one with MolForge

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Launch Full Analysis

Related Compounds

(1S,2S,8S,9S,11R)-3,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 154790650
(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
[(1S,2S,3S,5S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 162896411
[(1S,2S,3R,5S,8R,9S,10S,11R,12R,15S)-3,9,10,15-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 177449385
[(1S,2S,3R,5R,8S,9S,10S,11R,12R,15S)-3,9,10,15-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 70698031
(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,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,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
[(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] adamantane-1-carboxylate
CID 90680845

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5S,6S,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?
The IUPAC name of (1S,2S,3S,5S,6S,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one (CID 162984243) is (1S,2S,3S,5S,6S,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one.
What is the SMILES notation for (1S,2S,3S,5S,6S,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?
The canonical SMILES for (1S,2S,3S,5S,6S,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6,12,12-trimethyl-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[C@@H](C[C@H](O)[C@@H]31)[C@](C)(O)C2=O.
What is the InChIKey of (1S,2S,3S,5S,6S,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?
The InChIKey is RMUYEULWFKIJCI-PWUISGSDSA-N. The full InChI is InChI=1S/C20H30O7/c1-16(2)5-4-11(22)18-8-27-20(26,14(23)13(16)18)19-7-9(6-10(21)12(18)19)17(3,25)15(19)24/h9-14,21-23,25-26H,4-8H2,1-3H3/t9-,10+,11+,12+,13-,14+,17+,18+,19+,20-/m1/s1.
What are the key properties of (1S,2S,3S,5S,6S,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?
(1S,2S,3S,5S,6S,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6,12,12-trimethyl-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 -0.43, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5S,6S,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one is sourced from PubChem (CID 162984243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).