[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[2,2-difluoro-12-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]undecanoate

C54H77BF2N2O3 — CID 135563652

IUPAC[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[2,2-difluoro-12-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]undecanoate
SMILESCOc1ccc(C2=[N+]3C(=Cc4ccc(CCCCCCCCCCC(=O)O[C@H]5CC[C@@]6(C)C(=CC[C@H]7[C@@H]8CC[C@H]([C@H](C)CCCC(C)C)[C@@]8(C)CC[C@@H]76)C5)n4[B-]3(F)F)C=C2)cc1
InChIInChI=1S/C54H77BF2N2O3/c1-38(2)16-15-17-39(3)48-29-30-49-47-28-22-41-36-46(32-34-53(41,4)50(47)33-35-54(48,49)5)62-52(60)19-14-12-10-8-7-9-11-13-18-42-23-24-43-37-44-25-31-51(59(44)55(56,57)58(42)43)40-20-26-45(61-6)27-21-40/h20-27,31,37-39,46-50H,7-19,28-30,32-36H2,1-6H3/t39-,46+,47+,48-,49+,50+,53+,54-/m1/s1
InChIKeyLNQPBCQHFFFEBZ-QMELCRKVSA-N
MW851.03 g/mol
LogP14.15
Rot. Bonds19

About [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[2,2-difluoro-12-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]undecanoate

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[2,2-difluoro-12-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]undecanoate (PubChem CID 135563652) has the molecular formula C54H77BF2N2O3 and a molecular weight of 851.03 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[2,2-difluoro-12-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]undecanoate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[2,2-difluoro-12-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]undecanoate
PubChem CID135563652
Molecular FormulaC54H77BF2N2O3
Molecular Weight851.03 g/mol
Exact Mass850.60
IUPAC Name[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[2,2-difluoro-12-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]undecanoate
SMILESCOc1ccc(C2=[N+]3C(=Cc4ccc(CCCCCCCCCCC(=O)O[C@H]5CC[C@@]6(C)C(=CC[C@H]7[C@@H]8CC[C@H]([C@H](C)CCCC(C)C)[C@@]8(C)CC[C@@H]76)C5)n4[B-]3(F)F)C=C2)cc1
InChIInChI=1S/C54H77BF2N2O3/c1-38(2)16-15-17-39(3)48-29-30-49-47-28-22-41-36-46(32-34-53(41,4)50(47)33-35-54(48,49)5)62-52(60)19-14-12-10-8-7-9-11-13-18-42-23-24-43-37-44-25-31-51(59(44)55(56,57)58(42)43)40-20-26-45(61-6)27-21-40/h20-27,31,37-39,46-50H,7-19,28-30,32-36H2,1-6H3/t39-,46+,47+,48-,49+,50+,53+,54-/m1/s1
InChIKeyLNQPBCQHFFFEBZ-QMELCRKVSA-N
XLogP14.15
TPSA43.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.03
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[2,2-difluoro-12-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]undecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[2,2-difluoro-12-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]undecanoate?
The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[2,2-difluoro-12-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]undecanoate (CID 135563652) is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[2,2-difluoro-12-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]undecanoate.
What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[2,2-difluoro-12-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]undecanoate?
The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[2,2-difluoro-12-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]undecanoate is COc1ccc(C2=[N+]3C(=Cc4ccc(CCCCCCCCCCC(=O)O[C@H]5CC[C@@]6(C)C(=CC[C@H]7[C@@H]8CC[C@H]([C@H](C)CCCC(C)C)[C@@]8(C)CC[C@@H]76)C5)n4[B-]3(F)F)C=C2)cc1.
What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[2,2-difluoro-12-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]undecanoate?
The InChIKey is LNQPBCQHFFFEBZ-QMELCRKVSA-N. The full InChI is InChI=1S/C54H77BF2N2O3/c1-38(2)16-15-17-39(3)48-29-30-49-47-28-22-41-36-46(32-34-53(41,4)50(47)33-35-54(48,49)5)62-52(60)19-14-12-10-8-7-9-11-13-18-42-23-24-43-37-44-25-31-51(59(44)55(56,57)58(42)43)40-20-26-45(61-6)27-21-40/h20-27,31,37-39,46-50H,7-19,28-30,32-36H2,1-6H3/t39-,46+,47+,48-,49+,50+,53+,54-/m1/s1.
What are the key properties of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[2,2-difluoro-12-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]undecanoate?
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[2,2-difluoro-12-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]undecanoate has a molecular weight of 851.03 g/mol, XLogP of 14.15, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[2,2-difluoro-12-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]undecanoate is sourced from PubChem (CID 135563652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).