[2-[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

C28H41BrO7 — CID 12960927

IUPAC[2-[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C
InChIInChI=1S/C28H41BrO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h16-17,19-21,31H,6-15H2,1-5H3/t16-,17-,19-,20-,21-,25-,26-,27-,28-/m0/s1
InChIKeyXAULFDZXTBLSHL-RRMJCKPPSA-N
MW569.53 g/mol
LogP4.55
Rot. Bonds6

About [2-[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

[2-[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (PubChem CID 12960927) has the molecular formula C28H41BrO7 and a molecular weight of 569.53 g/mol. Its IUPAC name is [2-[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
PubChem CID12960927
Molecular FormulaC28H41BrO7
Molecular Weight569.53 g/mol
Exact Mass568.20
IUPAC Name[2-[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C
InChIInChI=1S/C28H41BrO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h16-17,19-21,31H,6-15H2,1-5H3/t16-,17-,19-,20-,21-,25-,26-,27-,28-/m0/s1
InChIKeyXAULFDZXTBLSHL-RRMJCKPPSA-N
XLogP4.55
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate with MolForge

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Related Compounds

[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70502561
[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70503021
[(8S,9R,10S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70503023
[(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-17-(2-chloroacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 12848867
[(5S,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 88714740
[(5R,8S,9R,10S,13S,14S,16S,17S)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88715125
[(5R,8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70540730
[(5R,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 12848834
[(5R,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 70504223
[(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 88715504
[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,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

Frequently Asked Questions

What is the IUPAC name of [2-[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The IUPAC name of [2-[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (CID 12960927) is [2-[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C.
What is the InChIKey of [2-[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The InChIKey is XAULFDZXTBLSHL-RRMJCKPPSA-N. The full InChI is InChI=1S/C28H41BrO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h16-17,19-21,31H,6-15H2,1-5H3/t16-,17-,19-,20-,21-,25-,26-,27-,28-/m0/s1.
What are the key properties of [2-[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
[2-[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate has a molecular weight of 569.53 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 12960927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).