methanol;bis((1S,2S,5R,6R,7S,10S,11R,15S,18S)-6,15,18-trihydroxy-12,12-dimethyl-8-oxo-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadecane-5-carboxylic acid)

C39H56O17 — CID 139190683

IUPACmethanol;bis((1S,2S,5R,6R,7S,10S,11R,15S,18S)-6,15,18-trihydroxy-12,12-dimethyl-8-oxo-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadecane-5-carboxylic acid)
SMILESCC1(C)CC[C@H](O)[C@@]23CO[C@]4(O)[C@@H](OC(=O)[C@@]45[C@H](O)[C@H](C(=O)O)CC[C@@H]25)[C@H]13.CC1(C)CC[C@H](O)[C@@]23CO[C@]4(O)[C@@H](OC(=O)[C@@]45[C@H](O)[C@H](C(=O)O)CC[C@@H]25)[C@H]13.CO
InChIInChI=1S/2C19H26O8.CH4O/c2*1-16(2)6-5-10(20)17-7-26-19(25)13(11(16)17)27-15(24)18(19)9(17)4-3-8(12(18)21)14(22)23;1-2/h2*8-13,20-21,25H,3-7H2,1-2H3,(H,22,23);2H,1H3/t2*8-,9+,10+,11-,12-,13+,17-,18-,19-;/m11./s1
InChIKeyLSDZMQCJKVQISX-GVUGAOFSSA-N
MW796.86 g/mol
LogP-0.62
Rot. Bonds2

About methanol;bis((1S,2S,5R,6R,7S,10S,11R,15S,18S)-6,15,18-trihydroxy-12,12-dimethyl-8-oxo-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadecane-5-carboxylic acid)

methanol;bis((1S,2S,5R,6R,7S,10S,11R,15S,18S)-6,15,18-trihydroxy-12,12-dimethyl-8-oxo-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadecane-5-carboxylic acid) (PubChem CID 139190683) has the molecular formula C39H56O17 and a molecular weight of 796.86 g/mol. Its IUPAC name is methanol;bis((1S,2S,5R,6R,7S,10S,11R,15S,18S)-6,15,18-trihydroxy-12,12-dimethyl-8-oxo-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadecane-5-carboxylic acid).

Molecular Properties

Compound Namemethanol;bis((1S,2S,5R,6R,7S,10S,11R,15S,18S)-6,15,18-trihydroxy-12,12-dimethyl-8-oxo-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadecane-5-carboxylic acid)
PubChem CID139190683
Molecular FormulaC39H56O17
Molecular Weight796.86 g/mol
Exact Mass796.35
IUPAC Namemethanol;bis((1S,2S,5R,6R,7S,10S,11R,15S,18S)-6,15,18-trihydroxy-12,12-dimethyl-8-oxo-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadecane-5-carboxylic acid)
SMILESCC1(C)CC[C@H](O)[C@@]23CO[C@]4(O)[C@@H](OC(=O)[C@@]45[C@H](O)[C@H](C(=O)O)CC[C@@H]25)[C@H]13.CC1(C)CC[C@H](O)[C@@]23CO[C@]4(O)[C@@H](OC(=O)[C@@]45[C@H](O)[C@H](C(=O)O)CC[C@@H]25)[C@H]13.CO
InChIInChI=1S/2C19H26O8.CH4O/c2*1-16(2)6-5-10(20)17-7-26-19(25)13(11(16)17)27-15(24)18(19)9(17)4-3-8(12(18)21)14(22)23;1-2/h2*8-13,20-21,25H,3-7H2,1-2H3,(H,22,23);2H,1H3/t2*8-,9+,10+,11-,12-,13+,17-,18-,19-;/m11./s1
InChIKeyLSDZMQCJKVQISX-GVUGAOFSSA-N
XLogP-0.62
TPSA287.27 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.86
LogP ≤ 5-0.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze methanol;bis((1S,2S,5R,6R,7S,10S,11R,15S,18S)-6,15,18-trihydroxy-12,12-dimethyl-8-oxo-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadecane-5-carboxylic acid) with MolForge

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Related Compounds

(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,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] acetate
CID 163004732
(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] adamantane-1-carboxylate
CID 90680845
(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,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
(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
[(1S,2S,5S,8R,9S,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 91895323

Frequently Asked Questions

What is the IUPAC name of methanol;bis((1S,2S,5R,6R,7S,10S,11R,15S,18S)-6,15,18-trihydroxy-12,12-dimethyl-8-oxo-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadecane-5-carboxylic acid)?
The IUPAC name of methanol;bis((1S,2S,5R,6R,7S,10S,11R,15S,18S)-6,15,18-trihydroxy-12,12-dimethyl-8-oxo-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadecane-5-carboxylic acid) (CID 139190683) is methanol;bis((1S,2S,5R,6R,7S,10S,11R,15S,18S)-6,15,18-trihydroxy-12,12-dimethyl-8-oxo-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadecane-5-carboxylic acid).
What is the SMILES notation for methanol;bis((1S,2S,5R,6R,7S,10S,11R,15S,18S)-6,15,18-trihydroxy-12,12-dimethyl-8-oxo-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadecane-5-carboxylic acid)?
The canonical SMILES for methanol;bis((1S,2S,5R,6R,7S,10S,11R,15S,18S)-6,15,18-trihydroxy-12,12-dimethyl-8-oxo-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadecane-5-carboxylic acid) is CC1(C)CC[C@H](O)[C@@]23CO[C@]4(O)[C@@H](OC(=O)[C@@]45[C@H](O)[C@H](C(=O)O)CC[C@@H]25)[C@H]13.CC1(C)CC[C@H](O)[C@@]23CO[C@]4(O)[C@@H](OC(=O)[C@@]45[C@H](O)[C@H](C(=O)O)CC[C@@H]25)[C@H]13.CO.
What is the InChIKey of methanol;bis((1S,2S,5R,6R,7S,10S,11R,15S,18S)-6,15,18-trihydroxy-12,12-dimethyl-8-oxo-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadecane-5-carboxylic acid)?
The InChIKey is LSDZMQCJKVQISX-GVUGAOFSSA-N. The full InChI is InChI=1S/2C19H26O8.CH4O/c2*1-16(2)6-5-10(20)17-7-26-19(25)13(11(16)17)27-15(24)18(19)9(17)4-3-8(12(18)21)14(22)23;1-2/h2*8-13,20-21,25H,3-7H2,1-2H3,(H,22,23);2H,1H3/t2*8-,9+,10+,11-,12-,13+,17-,18-,19-;/m11./s1.
What are the key properties of methanol;bis((1S,2S,5R,6R,7S,10S,11R,15S,18S)-6,15,18-trihydroxy-12,12-dimethyl-8-oxo-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadecane-5-carboxylic acid)?
methanol;bis((1S,2S,5R,6R,7S,10S,11R,15S,18S)-6,15,18-trihydroxy-12,12-dimethyl-8-oxo-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadecane-5-carboxylic acid) has a molecular weight of 796.86 g/mol, XLogP of -0.62, 2 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;bis((1S,2S,5R,6R,7S,10S,11R,15S,18S)-6,15,18-trihydroxy-12,12-dimethyl-8-oxo-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadecane-5-carboxylic acid) is sourced from PubChem (CID 139190683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).