(3R,4R,5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-9-(1,3-benzodioxol-5-yl)-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-4-hydroxy-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one

C40H52O9 — CID 162973856

IUPAC(3R,4R,5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-9-(1,3-benzodioxol-5-yl)-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-4-hydroxy-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one
SMILESCO[C@]1(C)CO[C@@]2(C1)OC(=O)[C@H]([C@@H]1CC[C@]34C[C@]13CC[C@@H]1[C@@]3(C)CC=C5C[C@@H](c6ccc7c(c6)OCO7)OC[C@]5(C)[C@@H]3C[C@@H](O)[C@]14C)[C@H]2O
InChIInChI=1S/C40H52O9/c1-34(44-5)17-40(48-19-34)32(42)31(33(43)49-40)24-9-13-39-18-38(24,39)12-10-28-35(2)11-8-23-15-26(22-6-7-25-27(14-22)47-21-46-25)45-20-36(23,3)29(35)16-30(41)37(28,39)4/h6-8,14,24,26,28-32,41-42H,9-13,15-21H2,1-5H3/t24-,26-,28+,29+,30+,31+,32+,34-,35+,36-,37-,38+,39+,40-/m0/s1
InChIKeyMQFUFTKXYPLXSO-WYHTUNMFSA-N
MW676.85 g/mol
LogP5.86
Rot. Bonds3

About (3R,4R,5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-9-(1,3-benzodioxol-5-yl)-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-4-hydroxy-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one

(3R,4R,5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-9-(1,3-benzodioxol-5-yl)-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-4-hydroxy-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one (PubChem CID 162973856) has the molecular formula C40H52O9 and a molecular weight of 676.85 g/mol. Its IUPAC name is (3R,4R,5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-9-(1,3-benzodioxol-5-yl)-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-4-hydroxy-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(3R,4R,5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-9-(1,3-benzodioxol-5-yl)-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-4-hydroxy-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one
PubChem CID162973856
Molecular FormulaC40H52O9
Molecular Weight676.85 g/mol
Exact Mass676.36
IUPAC Name(3R,4R,5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-9-(1,3-benzodioxol-5-yl)-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-4-hydroxy-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one
SMILESCO[C@]1(C)CO[C@@]2(C1)OC(=O)[C@H]([C@@H]1CC[C@]34C[C@]13CC[C@@H]1[C@@]3(C)CC=C5C[C@@H](c6ccc7c(c6)OCO7)OC[C@]5(C)[C@@H]3C[C@@H](O)[C@]14C)[C@H]2O
InChIInChI=1S/C40H52O9/c1-34(44-5)17-40(48-19-34)32(42)31(33(43)49-40)24-9-13-39-18-38(24,39)12-10-28-35(2)11-8-23-15-26(22-6-7-25-27(14-22)47-21-46-25)45-20-36(23,3)29(35)16-30(41)37(28,39)4/h6-8,14,24,26,28-32,41-42H,9-13,15-21H2,1-5H3/t24-,26-,28+,29+,30+,31+,32+,34-,35+,36-,37-,38+,39+,40-/m0/s1
InChIKeyMQFUFTKXYPLXSO-WYHTUNMFSA-N
XLogP5.86
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.85
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,4R,5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-9-(1,3-benzodioxol-5-yl)-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-4-hydroxy-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-9-(1,3-benzodioxol-5-yl)-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-4-hydroxy-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one?
The IUPAC name of (3R,4R,5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-9-(1,3-benzodioxol-5-yl)-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-4-hydroxy-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one (CID 162973856) is (3R,4R,5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-9-(1,3-benzodioxol-5-yl)-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-4-hydroxy-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (3R,4R,5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-9-(1,3-benzodioxol-5-yl)-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-4-hydroxy-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one?
The canonical SMILES for (3R,4R,5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-9-(1,3-benzodioxol-5-yl)-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-4-hydroxy-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one is CO[C@]1(C)CO[C@@]2(C1)OC(=O)[C@H]([C@@H]1CC[C@]34C[C@]13CC[C@@H]1[C@@]3(C)CC=C5C[C@@H](c6ccc7c(c6)OCO7)OC[C@]5(C)[C@@H]3C[C@@H](O)[C@]14C)[C@H]2O.
What is the InChIKey of (3R,4R,5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-9-(1,3-benzodioxol-5-yl)-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-4-hydroxy-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one?
The InChIKey is MQFUFTKXYPLXSO-WYHTUNMFSA-N. The full InChI is InChI=1S/C40H52O9/c1-34(44-5)17-40(48-19-34)32(42)31(33(43)49-40)24-9-13-39-18-38(24,39)12-10-28-35(2)11-8-23-15-26(22-6-7-25-27(14-22)47-21-46-25)45-20-36(23,3)29(35)16-30(41)37(28,39)4/h6-8,14,24,26,28-32,41-42H,9-13,15-21H2,1-5H3/t24-,26-,28+,29+,30+,31+,32+,34-,35+,36-,37-,38+,39+,40-/m0/s1.
What are the key properties of (3R,4R,5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-9-(1,3-benzodioxol-5-yl)-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-4-hydroxy-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one?
(3R,4R,5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-9-(1,3-benzodioxol-5-yl)-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-4-hydroxy-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one has a molecular weight of 676.85 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-9-(1,3-benzodioxol-5-yl)-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-4-hydroxy-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 162973856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).