[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-bromophenoxy)methyl]triazol-1-yl]acetate

C30H36BrN3O4 — CID 127048847

IUPAC[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-bromophenoxy)methyl]triazol-1-yl]acetate
SMILESC[C@]12CC[C@H](OC(=O)Cn3cc(COc4ccc(Br)cc4)nn3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C30H36BrN3O4/c1-29-13-11-23(15-19(29)3-8-24-25-9-10-27(35)30(25,2)14-12-26(24)29)38-28(36)17-34-16-21(32-33-34)18-37-22-6-4-20(31)5-7-22/h3-7,16,23-26H,8-15,17-18H2,1-2H3/t23-,24-,25-,26-,29-,30-/m0/s1
InChIKeyRKICRLQYXPRAQL-SUAVODKESA-N
MW582.54 g/mol
LogP6.06
Rot. Bonds6

About [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-bromophenoxy)methyl]triazol-1-yl]acetate

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-bromophenoxy)methyl]triazol-1-yl]acetate (PubChem CID 127048847) has the molecular formula C30H36BrN3O4 and a molecular weight of 582.54 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-bromophenoxy)methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-bromophenoxy)methyl]triazol-1-yl]acetate
PubChem CID127048847
Molecular FormulaC30H36BrN3O4
Molecular Weight582.54 g/mol
Exact Mass581.19
IUPAC Name[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-bromophenoxy)methyl]triazol-1-yl]acetate
SMILESC[C@]12CC[C@H](OC(=O)Cn3cc(COc4ccc(Br)cc4)nn3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C30H36BrN3O4/c1-29-13-11-23(15-19(29)3-8-24-25-9-10-27(35)30(25,2)14-12-26(24)29)38-28(36)17-34-16-21(32-33-34)18-37-22-6-4-20(31)5-7-22/h3-7,16,23-26H,8-15,17-18H2,1-2H3/t23-,24-,25-,26-,29-,30-/m0/s1
InChIKeyRKICRLQYXPRAQL-SUAVODKESA-N
XLogP6.06
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.54
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-bromophenoxy)methyl]triazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-bromophenoxy)methyl]triazol-1-yl]acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-bromophenoxy)methyl]triazol-1-yl]acetate (CID 127048847) is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-bromophenoxy)methyl]triazol-1-yl]acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-bromophenoxy)methyl]triazol-1-yl]acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-bromophenoxy)methyl]triazol-1-yl]acetate is C[C@]12CC[C@H](OC(=O)Cn3cc(COc4ccc(Br)cc4)nn3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-bromophenoxy)methyl]triazol-1-yl]acetate?
The InChIKey is RKICRLQYXPRAQL-SUAVODKESA-N. The full InChI is InChI=1S/C30H36BrN3O4/c1-29-13-11-23(15-19(29)3-8-24-25-9-10-27(35)30(25,2)14-12-26(24)29)38-28(36)17-34-16-21(32-33-34)18-37-22-6-4-20(31)5-7-22/h3-7,16,23-26H,8-15,17-18H2,1-2H3/t23-,24-,25-,26-,29-,30-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-bromophenoxy)methyl]triazol-1-yl]acetate?
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-bromophenoxy)methyl]triazol-1-yl]acetate has a molecular weight of 582.54 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-bromophenoxy)methyl]triazol-1-yl]acetate is sourced from PubChem (CID 127048847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).