[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17,18-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate

C33H54O5 — CID 58468937

IUPAC[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17,18-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
SMILESCC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@@H]4C(C)(C)C(C)CCC45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C33H54O5/c1-18-16-21(27(29(6,7)36)37-20(3)34)38-25-24(18)30(8)14-15-33-17-32(33)13-12-19(2)28(4,5)22(32)10-11-23(33)31(30,9)26(25)35/h18-19,21-27,35-36H,10-17H2,1-9H3/t18-,19?,21-,22-,23+,24+,25+,26+,27+,30-,31-,32?,33+/m1/s1
InChIKeyKHIMQXFGUPDURO-VGKNLFHOSA-N
MW530.79 g/mol
LogP6.14
Rot. Bonds3

About [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17,18-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate

[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17,18-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate (PubChem CID 58468937) has the molecular formula C33H54O5 and a molecular weight of 530.79 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17,18-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate.

Molecular Properties

Compound Name[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17,18-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
PubChem CID58468937
Molecular FormulaC33H54O5
Molecular Weight530.79 g/mol
Exact Mass530.40
IUPAC Name[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17,18-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
SMILESCC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@@H]4C(C)(C)C(C)CCC45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C33H54O5/c1-18-16-21(27(29(6,7)36)37-20(3)34)38-25-24(18)30(8)14-15-33-17-32(33)13-12-19(2)28(4,5)22(32)10-11-23(33)31(30,9)26(25)35/h18-19,21-27,35-36H,10-17H2,1-9H3/t18-,19?,21-,22-,23+,24+,25+,26+,27+,30-,31-,32?,33+/m1/s1
InChIKeyKHIMQXFGUPDURO-VGKNLFHOSA-N
XLogP6.14
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.79
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17,18-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17,18-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?
The IUPAC name of [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17,18-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate (CID 58468937) is [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17,18-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate.
What is the SMILES notation for [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17,18-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?
The canonical SMILES for [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17,18-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate is CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@@H]4C(C)(C)C(C)CCC45C[C@@]35CC[C@]21C)C(C)(C)O.
What is the InChIKey of [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17,18-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?
The InChIKey is KHIMQXFGUPDURO-VGKNLFHOSA-N. The full InChI is InChI=1S/C33H54O5/c1-18-16-21(27(29(6,7)36)37-20(3)34)38-25-24(18)30(8)14-15-33-17-32(33)13-12-19(2)28(4,5)22(32)10-11-23(33)31(30,9)26(25)35/h18-19,21-27,35-36H,10-17H2,1-9H3/t18-,19?,21-,22-,23+,24+,25+,26+,27+,30-,31-,32?,33+/m1/s1.
What are the key properties of [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17,18-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?
[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17,18-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate has a molecular weight of 530.79 g/mol, XLogP of 6.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17,18-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 58468937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).