[(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate

C37H43ClO5 — CID 11365453

IUPAC[(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate
SMILESCC(=O)OC1c2c(cc(OCc3ccccc3)c(OCc3ccccc3)c2Cl)O[C@@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]12
InChIInChI=1S/C37H43ClO5/c1-24(39)42-33-30-27(43-37(5)20-17-29-35(2,3)18-12-19-36(29,4)34(33)37)21-28(40-22-25-13-8-6-9-14-25)32(31(30)38)41-23-26-15-10-7-11-16-26/h6-11,13-16,21,29,33-34H,12,17-20,22-23H2,1-5H3/t29-,33?,34+,36-,37-/m0/s1
InChIKeyBEAOMJOFFJVDFZ-YKFJRGGZSA-N
MW603.20 g/mol
LogP9.50
Rot. Bonds7

About [(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate

[(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate (PubChem CID 11365453) has the molecular formula C37H43ClO5 and a molecular weight of 603.20 g/mol. Its IUPAC name is [(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate.

Molecular Properties

Compound Name[(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate
PubChem CID11365453
Molecular FormulaC37H43ClO5
Molecular Weight603.20 g/mol
Exact Mass602.28
IUPAC Name[(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate
SMILESCC(=O)OC1c2c(cc(OCc3ccccc3)c(OCc3ccccc3)c2Cl)O[C@@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]12
InChIInChI=1S/C37H43ClO5/c1-24(39)42-33-30-27(43-37(5)20-17-29-35(2,3)18-12-19-36(29,4)34(33)37)21-28(40-22-25-13-8-6-9-14-25)32(31(30)38)41-23-26-15-10-7-11-16-26/h6-11,13-16,21,29,33-34H,12,17-20,22-23H2,1-5H3/t29-,33?,34+,36-,37-/m0/s1
InChIKeyBEAOMJOFFJVDFZ-YKFJRGGZSA-N
XLogP9.50
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.20
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate?
The IUPAC name of [(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate (CID 11365453) is [(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate.
What is the SMILES notation for [(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate?
The canonical SMILES for [(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate is CC(=O)OC1c2c(cc(OCc3ccccc3)c(OCc3ccccc3)c2Cl)O[C@@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]12.
What is the InChIKey of [(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate?
The InChIKey is BEAOMJOFFJVDFZ-YKFJRGGZSA-N. The full InChI is InChI=1S/C37H43ClO5/c1-24(39)42-33-30-27(43-37(5)20-17-29-35(2,3)18-12-19-36(29,4)34(33)37)21-28(40-22-25-13-8-6-9-14-25)32(31(30)38)41-23-26-15-10-7-11-16-26/h6-11,13-16,21,29,33-34H,12,17-20,22-23H2,1-5H3/t29-,33?,34+,36-,37-/m0/s1.
What are the key properties of [(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate?
[(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate has a molecular weight of 603.20 g/mol, XLogP of 9.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate is sourced from PubChem (CID 11365453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).