(4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol

C27H28O2 — CID 68580774

IUPAC(4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
SMILESOc1ccc2c(c1)CC[C@@H]1CC(O)(c3ccccc3)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C27H28O2/c28-24-13-14-25-21(17-24)11-12-23-19-27(29,22-9-5-2-6-10-22)16-15-26(23,25)18-20-7-3-1-4-8-20/h1-10,13-14,17,23,28-29H,11-12,15-16,18-19H2/t23-,26+,27?/m1/s1
InChIKeyISYBJMVOALOSHF-KSFIVCTKSA-N
MW384.52 g/mol
LogP5.51
Rot. Bonds3

About (4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol

(4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol (PubChem CID 68580774) has the molecular formula C27H28O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is (4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol.

Molecular Properties

Compound Name(4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
PubChem CID68580774
Molecular FormulaC27H28O2
Molecular Weight384.52 g/mol
Exact Mass384.21
IUPAC Name(4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
SMILESOc1ccc2c(c1)CC[C@@H]1CC(O)(c3ccccc3)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C27H28O2/c28-24-13-14-25-21(17-24)11-12-23-19-27(29,22-9-5-2-6-10-22)16-15-26(23,25)18-20-7-3-1-4-8-20/h1-10,13-14,17,23,28-29H,11-12,15-16,18-19H2/t23-,26+,27?/m1/s1
InChIKeyISYBJMVOALOSHF-KSFIVCTKSA-N
XLogP5.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol?
The IUPAC name of (4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol (CID 68580774) is (4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol.
What is the SMILES notation for (4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol?
The canonical SMILES for (4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol is Oc1ccc2c(c1)CC[C@@H]1CC(O)(c3ccccc3)CC[C@@]21Cc1ccccc1.
What is the InChIKey of (4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol?
The InChIKey is ISYBJMVOALOSHF-KSFIVCTKSA-N. The full InChI is InChI=1S/C27H28O2/c28-24-13-14-25-21(17-24)11-12-23-19-27(29,22-9-5-2-6-10-22)16-15-26(23,25)18-20-7-3-1-4-8-20/h1-10,13-14,17,23,28-29H,11-12,15-16,18-19H2/t23-,26+,27?/m1/s1.
What are the key properties of (4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol?
(4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol has a molecular weight of 384.52 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol is sourced from PubChem (CID 68580774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).