[(1S,3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C40H67NO8 — CID 90090085

IUPAC[(1S,3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)O[C@H]1C[C@@]2(C)C3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)O)O1
InChIInChI=1S/C40H67NO8/c1-22(2)28(41-32(45)49-33(3,4)5)31(44)47-24-20-37(11)25-19-23(42)29-34(6,7)26(43)13-16-40(29)21-39(25,40)18-17-36(37,10)30(24)38(12)15-14-27(48-38)35(8,9)46/h22-30,42-43,46H,13-21H2,1-12H3,(H,41,45)/t23-,24-,25?,26-,27-,28?,29-,30-,36+,37-,38+,39-,40+/m0/s1
InChIKeyBSDZHJIHQQNBBD-VCPQUDMYSA-N
MW689.98 g/mol
LogP6.54
Rot. Bonds6

About [(1S,3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(1S,3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 90090085) has the molecular formula C40H67NO8 and a molecular weight of 689.98 g/mol. Its IUPAC name is [(1S,3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[(1S,3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID90090085
Molecular FormulaC40H67NO8
Molecular Weight689.98 g/mol
Exact Mass689.49
IUPAC Name[(1S,3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)O[C@H]1C[C@@]2(C)C3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)O)O1
InChIInChI=1S/C40H67NO8/c1-22(2)28(41-32(45)49-33(3,4)5)31(44)47-24-20-37(11)25-19-23(42)29-34(6,7)26(43)13-16-40(29)21-39(25,40)18-17-36(37,10)30(24)38(12)15-14-27(48-38)35(8,9)46/h22-30,42-43,46H,13-21H2,1-12H3,(H,41,45)/t23-,24-,25?,26-,27-,28?,29-,30-,36+,37-,38+,39-,40+/m0/s1
InChIKeyBSDZHJIHQQNBBD-VCPQUDMYSA-N
XLogP6.54
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.98
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(1S,3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [(1S,3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 90090085) is [(1S,3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [(1S,3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [(1S,3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)O[C@H]1C[C@@]2(C)C3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)O)O1.
What is the InChIKey of [(1S,3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is BSDZHJIHQQNBBD-VCPQUDMYSA-N. The full InChI is InChI=1S/C40H67NO8/c1-22(2)28(41-32(45)49-33(3,4)5)31(44)47-24-20-37(11)25-19-23(42)29-34(6,7)26(43)13-16-40(29)21-39(25,40)18-17-36(37,10)30(24)38(12)15-14-27(48-38)35(8,9)46/h22-30,42-43,46H,13-21H2,1-12H3,(H,41,45)/t23-,24-,25?,26-,27-,28?,29-,30-,36+,37-,38+,39-,40+/m0/s1.
What are the key properties of [(1S,3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[(1S,3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 689.98 g/mol, XLogP of 6.54, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 90090085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).