chloromethyl (8S,9S,10R,11S,13S,14S,16S,17R)-6-acetyloxy-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17-carboxylate

C24H29ClO7 — CID 22810873

IUPACchloromethyl (8S,9S,10R,11S,13S,14S,16S,17R)-6-acetyloxy-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCC(=O)OC1=C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2C[C@H](C)[C@]3(O)C(=O)OCCl)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C24H29ClO7/c1-12-7-16-15-9-19(32-13(2)26)17-8-14(27)5-6-22(17,3)20(15)18(28)10-23(16,4)24(12,30)21(29)31-11-25/h5-6,8-9,12,15-16,18,20,28,30H,7,10-11H2,1-4H3/t12-,15-,16-,18-,20+,22-,23-,24-/m0/s1
InChIKeyICOJLNORQGDFJK-NXZIJPGZSA-N
MW464.94 g/mol
LogP2.65
Rot. Bonds3

About chloromethyl (8S,9S,10R,11S,13S,14S,16S,17R)-6-acetyloxy-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17-carboxylate

chloromethyl (8S,9S,10R,11S,13S,14S,16S,17R)-6-acetyloxy-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 22810873) has the molecular formula C24H29ClO7 and a molecular weight of 464.94 g/mol. Its IUPAC name is chloromethyl (8S,9S,10R,11S,13S,14S,16S,17R)-6-acetyloxy-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namechloromethyl (8S,9S,10R,11S,13S,14S,16S,17R)-6-acetyloxy-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17-carboxylate
PubChem CID22810873
Molecular FormulaC24H29ClO7
Molecular Weight464.94 g/mol
Exact Mass464.16
IUPAC Namechloromethyl (8S,9S,10R,11S,13S,14S,16S,17R)-6-acetyloxy-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCC(=O)OC1=C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2C[C@H](C)[C@]3(O)C(=O)OCCl)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C24H29ClO7/c1-12-7-16-15-9-19(32-13(2)26)17-8-14(27)5-6-22(17,3)20(15)18(28)10-23(16,4)24(12,30)21(29)31-11-25/h5-6,8-9,12,15-16,18,20,28,30H,7,10-11H2,1-4H3/t12-,15-,16-,18-,20+,22-,23-,24-/m0/s1
InChIKeyICOJLNORQGDFJK-NXZIJPGZSA-N
XLogP2.65
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.94
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze chloromethyl (8S,9S,10R,11S,13S,14S,16S,17R)-6-acetyloxy-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 22802007
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22805959
[2-[(8S,9S,10R,11R,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70252870
[2-oxo-2-[(8S,9S,10R,13S,14S,17R)-7,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 70615986
propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 158298728
(6S,8S,9S,10R,11S,13S,14S,16R,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793232
[2-[(7S,8R,9R,10S,11S,13S,14S,16R,17R)-9-chloro-7,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22805986
chloromethyl (7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 22806100
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10429502
[2-[(7R,8R,9R,10S,11S,13S,14S,16R,17R)-9-bromo-7-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22806087
[2-[(8R,9R,10R,11S,13S,14R,16R,17R)-16-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125036563
(8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793150

Frequently Asked Questions

What is the IUPAC name of chloromethyl (8S,9S,10R,11S,13S,14S,16S,17R)-6-acetyloxy-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of chloromethyl (8S,9S,10R,11S,13S,14S,16S,17R)-6-acetyloxy-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17-carboxylate (CID 22810873) is chloromethyl (8S,9S,10R,11S,13S,14S,16S,17R)-6-acetyloxy-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for chloromethyl (8S,9S,10R,11S,13S,14S,16S,17R)-6-acetyloxy-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for chloromethyl (8S,9S,10R,11S,13S,14S,16S,17R)-6-acetyloxy-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17-carboxylate is CC(=O)OC1=C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2C[C@H](C)[C@]3(O)C(=O)OCCl)[C@@]2(C)C=CC(=O)C=C12.
What is the InChIKey of chloromethyl (8S,9S,10R,11S,13S,14S,16S,17R)-6-acetyloxy-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is ICOJLNORQGDFJK-NXZIJPGZSA-N. The full InChI is InChI=1S/C24H29ClO7/c1-12-7-16-15-9-19(32-13(2)26)17-8-14(27)5-6-22(17,3)20(15)18(28)10-23(16,4)24(12,30)21(29)31-11-25/h5-6,8-9,12,15-16,18,20,28,30H,7,10-11H2,1-4H3/t12-,15-,16-,18-,20+,22-,23-,24-/m0/s1.
What are the key properties of chloromethyl (8S,9S,10R,11S,13S,14S,16S,17R)-6-acetyloxy-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17-carboxylate?
chloromethyl (8S,9S,10R,11S,13S,14S,16S,17R)-6-acetyloxy-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 464.94 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (8S,9S,10R,11S,13S,14S,16S,17R)-6-acetyloxy-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 22810873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).