[(1S,3R,6S,8R,12S,13S,15R,16R)-15-[(2R,5S)-5-ethoxy-6-hydroxy-4-methoxy-6-methylheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate

C41H70N2O7 — CID 71290802

IUPAC[(1S,3R,6S,8R,12S,13S,15R,16R)-15-[(2R,5S)-5-ethoxy-6-hydroxy-4-methoxy-6-methylheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate
SMILESCCO[C@@H](C(C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CC(N6CC(OC)C6)C5)CC[C@@]45C[C@@]35CC[C@]12C)OC)C(C)(C)O
InChIInChI=1S/C41H70N2O7/c1-11-49-34(37(5,6)46)29(48-10)18-25(2)28-19-32(44)39(8)31-13-12-30-36(3,4)33(14-15-40(30)24-41(31,40)17-16-38(28,39)7)50-35(45)43-20-26(21-43)42-22-27(23-42)47-9/h25-34,44,46H,11-24H2,1-10H3/t25-,28-,29?,30+,31?,32+,33+,34+,38-,39-,40-,41+/m1/s1
InChIKeyNVXFYQKGEFJSJS-IYVUDDKDSA-N
MW703.02 g/mol
LogP6.13
Rot. Bonds11

About [(1S,3R,6S,8R,12S,13S,15R,16R)-15-[(2R,5S)-5-ethoxy-6-hydroxy-4-methoxy-6-methylheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate

[(1S,3R,6S,8R,12S,13S,15R,16R)-15-[(2R,5S)-5-ethoxy-6-hydroxy-4-methoxy-6-methylheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate (PubChem CID 71290802) has the molecular formula C41H70N2O7 and a molecular weight of 703.02 g/mol. Its IUPAC name is [(1S,3R,6S,8R,12S,13S,15R,16R)-15-[(2R,5S)-5-ethoxy-6-hydroxy-4-methoxy-6-methylheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Name[(1S,3R,6S,8R,12S,13S,15R,16R)-15-[(2R,5S)-5-ethoxy-6-hydroxy-4-methoxy-6-methylheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate
PubChem CID71290802
Molecular FormulaC41H70N2O7
Molecular Weight703.02 g/mol
Exact Mass702.52
IUPAC Name[(1S,3R,6S,8R,12S,13S,15R,16R)-15-[(2R,5S)-5-ethoxy-6-hydroxy-4-methoxy-6-methylheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate
SMILESCCO[C@@H](C(C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CC(N6CC(OC)C6)C5)CC[C@@]45C[C@@]35CC[C@]12C)OC)C(C)(C)O
InChIInChI=1S/C41H70N2O7/c1-11-49-34(37(5,6)46)29(48-10)18-25(2)28-19-32(44)39(8)31-13-12-30-36(3,4)33(14-15-40(30)24-41(31,40)17-16-38(28,39)7)50-35(45)43-20-26(21-43)42-22-27(23-42)47-9/h25-34,44,46H,11-24H2,1-10H3/t25-,28-,29?,30+,31?,32+,33+,34+,38-,39-,40-,41+/m1/s1
InChIKeyNVXFYQKGEFJSJS-IYVUDDKDSA-N
XLogP6.13
TPSA100.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.02
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,3R,6S,8R,12S,13S,15R,16R)-15-[(2R,5S)-5-ethoxy-6-hydroxy-4-methoxy-6-methylheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,8R,12S,13S,15R,16R)-15-[(2R,5S)-5-ethoxy-6-hydroxy-4-methoxy-6-methylheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate?
The IUPAC name of [(1S,3R,6S,8R,12S,13S,15R,16R)-15-[(2R,5S)-5-ethoxy-6-hydroxy-4-methoxy-6-methylheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate (CID 71290802) is [(1S,3R,6S,8R,12S,13S,15R,16R)-15-[(2R,5S)-5-ethoxy-6-hydroxy-4-methoxy-6-methylheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate.
What is the SMILES notation for [(1S,3R,6S,8R,12S,13S,15R,16R)-15-[(2R,5S)-5-ethoxy-6-hydroxy-4-methoxy-6-methylheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate?
The canonical SMILES for [(1S,3R,6S,8R,12S,13S,15R,16R)-15-[(2R,5S)-5-ethoxy-6-hydroxy-4-methoxy-6-methylheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate is CCO[C@@H](C(C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CC(N6CC(OC)C6)C5)CC[C@@]45C[C@@]35CC[C@]12C)OC)C(C)(C)O.
What is the InChIKey of [(1S,3R,6S,8R,12S,13S,15R,16R)-15-[(2R,5S)-5-ethoxy-6-hydroxy-4-methoxy-6-methylheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate?
The InChIKey is NVXFYQKGEFJSJS-IYVUDDKDSA-N. The full InChI is InChI=1S/C41H70N2O7/c1-11-49-34(37(5,6)46)29(48-10)18-25(2)28-19-32(44)39(8)31-13-12-30-36(3,4)33(14-15-40(30)24-41(31,40)17-16-38(28,39)7)50-35(45)43-20-26(21-43)42-22-27(23-42)47-9/h25-34,44,46H,11-24H2,1-10H3/t25-,28-,29?,30+,31?,32+,33+,34+,38-,39-,40-,41+/m1/s1.
What are the key properties of [(1S,3R,6S,8R,12S,13S,15R,16R)-15-[(2R,5S)-5-ethoxy-6-hydroxy-4-methoxy-6-methylheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate?
[(1S,3R,6S,8R,12S,13S,15R,16R)-15-[(2R,5S)-5-ethoxy-6-hydroxy-4-methoxy-6-methylheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate has a molecular weight of 703.02 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6S,8R,12S,13S,15R,16R)-15-[(2R,5S)-5-ethoxy-6-hydroxy-4-methoxy-6-methylheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate is sourced from PubChem (CID 71290802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).