[(1S,3S,12S,14S,15R)-15-[(2S)-1-[3-(chloromethyl)-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate

C32H45ClO5 — CID 70208235

IUPAC[(1S,3S,12S,14S,15R)-15-[(2S)-1-[3-(chloromethyl)-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)C3CCC4C(C)C(=O)C=C[C@@]45C[C@@]35CCC2(C)[C@H]1[C@H](C)C(=O)C1OCC(C)C1CCl
InChIInChI=1S/C32H45ClO5/c1-17-15-37-28(21(17)14-33)27(36)19(3)26-24(38-20(4)34)13-30(6)25-8-7-22-18(2)23(35)9-10-31(22)16-32(25,31)12-11-29(26,30)5/h9-10,17-19,21-22,24-26,28H,7-8,11-16H2,1-6H3/t17?,18?,19-,21?,22?,24-,25?,26-,28?,29?,30-,31+,32-/m0/s1
InChIKeyHGEYODIZJSCYBR-ZZUMAKMZSA-N
MW545.16 g/mol
LogP6.02
Rot. Bonds5

About [(1S,3S,12S,14S,15R)-15-[(2S)-1-[3-(chloromethyl)-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate

[(1S,3S,12S,14S,15R)-15-[(2S)-1-[3-(chloromethyl)-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate (PubChem CID 70208235) has the molecular formula C32H45ClO5 and a molecular weight of 545.16 g/mol. Its IUPAC name is [(1S,3S,12S,14S,15R)-15-[(2S)-1-[3-(chloromethyl)-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate.

Molecular Properties

Compound Name[(1S,3S,12S,14S,15R)-15-[(2S)-1-[3-(chloromethyl)-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
PubChem CID70208235
Molecular FormulaC32H45ClO5
Molecular Weight545.16 g/mol
Exact Mass544.30
IUPAC Name[(1S,3S,12S,14S,15R)-15-[(2S)-1-[3-(chloromethyl)-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)C3CCC4C(C)C(=O)C=C[C@@]45C[C@@]35CCC2(C)[C@H]1[C@H](C)C(=O)C1OCC(C)C1CCl
InChIInChI=1S/C32H45ClO5/c1-17-15-37-28(21(17)14-33)27(36)19(3)26-24(38-20(4)34)13-30(6)25-8-7-22-18(2)23(35)9-10-31(22)16-32(25,31)12-11-29(26,30)5/h9-10,17-19,21-22,24-26,28H,7-8,11-16H2,1-6H3/t17?,18?,19-,21?,22?,24-,25?,26-,28?,29?,30-,31+,32-/m0/s1
InChIKeyHGEYODIZJSCYBR-ZZUMAKMZSA-N
XLogP6.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.16
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3S,12S,14S,15R)-15-[(2S)-1-[3-(chloromethyl)-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,12S,14S,15R)-15-[(2S)-1-[3-(chloromethyl)-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
The IUPAC name of [(1S,3S,12S,14S,15R)-15-[(2S)-1-[3-(chloromethyl)-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate (CID 70208235) is [(1S,3S,12S,14S,15R)-15-[(2S)-1-[3-(chloromethyl)-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate.
What is the SMILES notation for [(1S,3S,12S,14S,15R)-15-[(2S)-1-[3-(chloromethyl)-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
The canonical SMILES for [(1S,3S,12S,14S,15R)-15-[(2S)-1-[3-(chloromethyl)-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate is CC(=O)O[C@H]1C[C@@]2(C)C3CCC4C(C)C(=O)C=C[C@@]45C[C@@]35CCC2(C)[C@H]1[C@H](C)C(=O)C1OCC(C)C1CCl.
What is the InChIKey of [(1S,3S,12S,14S,15R)-15-[(2S)-1-[3-(chloromethyl)-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
The InChIKey is HGEYODIZJSCYBR-ZZUMAKMZSA-N. The full InChI is InChI=1S/C32H45ClO5/c1-17-15-37-28(21(17)14-33)27(36)19(3)26-24(38-20(4)34)13-30(6)25-8-7-22-18(2)23(35)9-10-31(22)16-32(25,31)12-11-29(26,30)5/h9-10,17-19,21-22,24-26,28H,7-8,11-16H2,1-6H3/t17?,18?,19-,21?,22?,24-,25?,26-,28?,29?,30-,31+,32-/m0/s1.
What are the key properties of [(1S,3S,12S,14S,15R)-15-[(2S)-1-[3-(chloromethyl)-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
[(1S,3S,12S,14S,15R)-15-[(2S)-1-[3-(chloromethyl)-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate has a molecular weight of 545.16 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,12S,14S,15R)-15-[(2S)-1-[3-(chloromethyl)-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate is sourced from PubChem (CID 70208235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).