[(8S,10S,11S,13S,14S,16S,17R)-9-chloro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate

C32H43ClO8 — CID 57170932

IUPAC[(8S,10S,11S,13S,14S,16S,17R)-9-chloro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H](C)[C@]2(OC(=O)CC)C(=O)COC(=O)CC)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)C12Cl
InChIInChI=1S/C32H43ClO8/c1-7-10-28(38)40-25-17-30(6)23(22-12-11-20-16-21(34)13-14-29(20,5)31(22,25)33)15-19(4)32(30,41-27(37)9-3)24(35)18-39-26(36)8-2/h13-14,16,19,22-23,25H,7-12,15,17-18H2,1-6H3/t19-,22-,23-,25-,29-,30-,31?,32-/m0/s1
InChIKeyUFTMBNIAUFNZJX-OXDGOXMRSA-N
MW591.14 g/mol
LogP5.44
Rot. Bonds9

About [(8S,10S,11S,13S,14S,16S,17R)-9-chloro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate

[(8S,10S,11S,13S,14S,16S,17R)-9-chloro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate (PubChem CID 57170932) has the molecular formula C32H43ClO8 and a molecular weight of 591.14 g/mol. Its IUPAC name is [(8S,10S,11S,13S,14S,16S,17R)-9-chloro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate.

Molecular Properties

Compound Name[(8S,10S,11S,13S,14S,16S,17R)-9-chloro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate
PubChem CID57170932
Molecular FormulaC32H43ClO8
Molecular Weight591.14 g/mol
Exact Mass590.26
IUPAC Name[(8S,10S,11S,13S,14S,16S,17R)-9-chloro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H](C)[C@]2(OC(=O)CC)C(=O)COC(=O)CC)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)C12Cl
InChIInChI=1S/C32H43ClO8/c1-7-10-28(38)40-25-17-30(6)23(22-12-11-20-16-21(34)13-14-29(20,5)31(22,25)33)15-19(4)32(30,41-27(37)9-3)24(35)18-39-26(36)8-2/h13-14,16,19,22-23,25H,7-12,15,17-18H2,1-6H3/t19-,22-,23-,25-,29-,30-,31?,32-/m0/s1
InChIKeyUFTMBNIAUFNZJX-OXDGOXMRSA-N
XLogP5.44
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.14
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(8S,10S,11S,13S,14S,16S,17R)-9-chloro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate with MolForge

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Related Compounds

[2-[(8S,9S,10S,13S,14S,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 129010238
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 21700
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 87063840
[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate;propanoic acid
CID 66601293
[2-[(8S,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;propanoic acid;hydrate
CID 66592976
[(8S,9R,10S,13S,14S,17R)-17-(2-butanoyloxyacetyl)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 70348881
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
CID 67924439
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-[2-[[(2-aminoacetyl)amino]methoxy]acetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 167141212
[[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl]oxy-hydroxy-pentanoyloxymethyl] pentanoate
CID 88756061
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(phosphanylmethylideneamino)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 142968181
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-4-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 70563774
[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-17-(2-ethoxycarbonyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate
CID 22813738

Frequently Asked Questions

What is the IUPAC name of [(8S,10S,11S,13S,14S,16S,17R)-9-chloro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate?
The IUPAC name of [(8S,10S,11S,13S,14S,16S,17R)-9-chloro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate (CID 57170932) is [(8S,10S,11S,13S,14S,16S,17R)-9-chloro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate.
What is the SMILES notation for [(8S,10S,11S,13S,14S,16S,17R)-9-chloro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate?
The canonical SMILES for [(8S,10S,11S,13S,14S,16S,17R)-9-chloro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate is CCCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H](C)[C@]2(OC(=O)CC)C(=O)COC(=O)CC)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)C12Cl.
What is the InChIKey of [(8S,10S,11S,13S,14S,16S,17R)-9-chloro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate?
The InChIKey is UFTMBNIAUFNZJX-OXDGOXMRSA-N. The full InChI is InChI=1S/C32H43ClO8/c1-7-10-28(38)40-25-17-30(6)23(22-12-11-20-16-21(34)13-14-29(20,5)31(22,25)33)15-19(4)32(30,41-27(37)9-3)24(35)18-39-26(36)8-2/h13-14,16,19,22-23,25H,7-12,15,17-18H2,1-6H3/t19-,22-,23-,25-,29-,30-,31?,32-/m0/s1.
What are the key properties of [(8S,10S,11S,13S,14S,16S,17R)-9-chloro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate?
[(8S,10S,11S,13S,14S,16S,17R)-9-chloro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate has a molecular weight of 591.14 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,10S,11S,13S,14S,16S,17R)-9-chloro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate is sourced from PubChem (CID 57170932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).