[(1S,7R,10R,13R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-phenylselanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C37H54O4Se — CID 88834569

IUPAC[(1S,7R,10R,13R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-phenylselanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC2=CC([Se]c3ccccc3)C3C4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CCC3[C@@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C37H54O4Se/c1-23(2)12-11-13-24(3)30-16-17-31-35-32(18-19-36(30,31)6)37(7)27(21-33(35)42-29-14-9-8-10-15-29)20-28(40-25(4)38)22-34(37)41-26(5)39/h8-10,14-15,21,23-24,28,30-35H,11-13,16-20,22H2,1-7H3/t24-,28?,30-,31?,32?,33?,34+,35?,36-,37+/m1/s1
InChIKeyNOBDLBCDOOXJQJ-KFWFAOKQSA-N
MW641.80 g/mol
LogP7.93
Rot. Bonds9

About [(1S,7R,10R,13R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-phenylselanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(1S,7R,10R,13R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-phenylselanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 88834569) has the molecular formula C37H54O4Se and a molecular weight of 641.80 g/mol. Its IUPAC name is [(1S,7R,10R,13R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-phenylselanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(1S,7R,10R,13R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-phenylselanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID88834569
Molecular FormulaC37H54O4Se
Molecular Weight641.80 g/mol
Exact Mass642.32
IUPAC Name[(1S,7R,10R,13R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-phenylselanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC2=CC([Se]c3ccccc3)C3C4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CCC3[C@@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C37H54O4Se/c1-23(2)12-11-13-24(3)30-16-17-31-35-32(18-19-36(30,31)6)37(7)27(21-33(35)42-29-14-9-8-10-15-29)20-28(40-25(4)38)22-34(37)41-26(5)39/h8-10,14-15,21,23-24,28,30-35H,11-13,16-20,22H2,1-7H3/t24-,28?,30-,31?,32?,33?,34+,35?,36-,37+/m1/s1
InChIKeyNOBDLBCDOOXJQJ-KFWFAOKQSA-N
XLogP7.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,7R,10R,13R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-phenylselanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,7R,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-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-1-yl] acetate
CID 174633661
[(1S,3R,7S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7-bromo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134990945
[(3R,7S,8S,9S,10S,13R,14R,17S)-3-acetyloxy-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-7-yl] benzoate
CID 125031914
[(3S,7S,8R,9R,10R,13R,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031709
[(3R,8S,9S,10R,13R,14S,17R)-7-hydroxy-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] acetate
CID 11236143
[(3R,7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-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] acetate
CID 163078507
[(3R,7S,8S,9S,10R,13R,14S,17R)-7-acetyloxy-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] acetate
CID 163078506
[(10R,13R,17R)-7-hydroxy-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] acetate
CID 54243603
[(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,6-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70626803
[(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-7,7,7-trifluoro-6-(trifluoromethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57301562
[(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13189277
[(1S,3R,8S,9S,10R,13R,14S,17R)-1-hydroxy-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] acetate
CID 10456147

Frequently Asked Questions

What is the IUPAC name of [(1S,7R,10R,13R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-phenylselanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(1S,7R,10R,13R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-phenylselanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 88834569) is [(1S,7R,10R,13R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-phenylselanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(1S,7R,10R,13R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-phenylselanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(1S,7R,10R,13R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-phenylselanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CC2=CC([Se]c3ccccc3)C3C4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CCC3[C@@]2(C)[C@@H](OC(C)=O)C1.
What is the InChIKey of [(1S,7R,10R,13R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-phenylselanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is NOBDLBCDOOXJQJ-KFWFAOKQSA-N. The full InChI is InChI=1S/C37H54O4Se/c1-23(2)12-11-13-24(3)30-16-17-31-35-32(18-19-36(30,31)6)37(7)27(21-33(35)42-29-14-9-8-10-15-29)20-28(40-25(4)38)22-34(37)41-26(5)39/h8-10,14-15,21,23-24,28,30-35H,11-13,16-20,22H2,1-7H3/t24-,28?,30-,31?,32?,33?,34+,35?,36-,37+/m1/s1.
What are the key properties of [(1S,7R,10R,13R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-phenylselanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(1S,7R,10R,13R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-phenylselanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 641.80 g/mol, XLogP of 7.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R,10R,13R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-phenylselanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 88834569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).