Estrane-3,17-diol, (3alpha,5beta,17beta)-

CAS Number: 10002-97-8
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C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1[C@@H](CC1)[C@H]3C[C@@H]1O)[C@H]2O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C18H30O2
Molecular Weight
278.434
Drug-likeness
0.24997
CAS
10002-97-8
InChI key
QNKATSBSLLYTMH-KPILYKAFSA-N
SMILES
C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1[C@@H](CC1)[C@H]3C[C@@H]1O)[C@H]2O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 10002-97-8
Molecule Name Estrane-3,17-diol, (3alpha,5beta,17beta)-
Molecular Formula C18H30O2
SMILES C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1[C@@H](CC1)[C@H]3C[C@@H]1O)[C@H]2O
InChI InChI=1S/C18H30O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-17,19-20H,2-10H2,1H3/t11-,12-,13-,14-,15+,16+,17-,18+/m1/s1
InChI Key QNKATSBSLLYTMH-KPILYKAFSA-N
CanonicalSyTyLFy bd7de824058cf8f
TotalMolweight 278.434
Molecular Weight 278.434
MonoisotopicMass 278.22458
CLogP 3.1255
CLogS -4.097
H Acceptors 2
H Donors 2
TotalSurfaceArea 206.21
Relative PSA 0.12705
PolarSurfaceArea 40.46
Drug-likeness 0.24997
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.55
Molecula Flexibility 0.17205
Molecular Complexity 0.87243
Fragments 1
Non HAtoms 20
NonCHAtoms 2
Electronegative Atoms 2
StereoCenters 8
Rings Closures 4
Small Rings 4
Sp3Atoms 20
StereoCon this enantiomer

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