(2R,4aR,4bS,8aS,10aR)-2-(4-chlorophenyl)-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol

C23H33ClO2 — CID 53236776

IUPAC(2R,4aR,4bS,8aS,10aR)-2-(4-chlorophenyl)-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(O)C[C@@](O)(c3ccc(Cl)cc3)CC[C@@H]12
InChIInChI=1S/C23H33ClO2/c1-20(2)11-4-12-21(3)18(20)9-14-23(26)15-22(25,13-10-19(21)23)16-5-7-17(24)8-6-16/h5-8,18-19,25-26H,4,9-15H2,1-3H3/t18-,19+,21-,22+,23+/m0/s1
InChIKeyPXDAPICCNOFBOF-RNJSZURPSA-N
MW376.97 g/mol
LogP5.69
Rot. Bonds1

About (2R,4aR,4bS,8aS,10aR)-2-(4-chlorophenyl)-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol

(2R,4aR,4bS,8aS,10aR)-2-(4-chlorophenyl)-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol (PubChem CID 53236776) has the molecular formula C23H33ClO2 and a molecular weight of 376.97 g/mol. Its IUPAC name is (2R,4aR,4bS,8aS,10aR)-2-(4-chlorophenyl)-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol.

Molecular Properties

Compound Name(2R,4aR,4bS,8aS,10aR)-2-(4-chlorophenyl)-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol
PubChem CID53236776
Molecular FormulaC23H33ClO2
Molecular Weight376.97 g/mol
Exact Mass376.22
IUPAC Name(2R,4aR,4bS,8aS,10aR)-2-(4-chlorophenyl)-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(O)C[C@@](O)(c3ccc(Cl)cc3)CC[C@@H]12
InChIInChI=1S/C23H33ClO2/c1-20(2)11-4-12-21(3)18(20)9-14-23(26)15-22(25,13-10-19(21)23)16-5-7-17(24)8-6-16/h5-8,18-19,25-26H,4,9-15H2,1-3H3/t18-,19+,21-,22+,23+/m0/s1
InChIKeyPXDAPICCNOFBOF-RNJSZURPSA-N
XLogP5.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.97
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R,4aR,4bS,8aS,10aR)-2-(4-chlorophenyl)-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,4bS,8aS,10aR)-2-(4-chlorophenyl)-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol?
The IUPAC name of (2R,4aR,4bS,8aS,10aR)-2-(4-chlorophenyl)-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol (CID 53236776) is (2R,4aR,4bS,8aS,10aR)-2-(4-chlorophenyl)-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol.
What is the SMILES notation for (2R,4aR,4bS,8aS,10aR)-2-(4-chlorophenyl)-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol?
The canonical SMILES for (2R,4aR,4bS,8aS,10aR)-2-(4-chlorophenyl)-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol is CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(O)C[C@@](O)(c3ccc(Cl)cc3)CC[C@@H]12.
What is the InChIKey of (2R,4aR,4bS,8aS,10aR)-2-(4-chlorophenyl)-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol?
The InChIKey is PXDAPICCNOFBOF-RNJSZURPSA-N. The full InChI is InChI=1S/C23H33ClO2/c1-20(2)11-4-12-21(3)18(20)9-14-23(26)15-22(25,13-10-19(21)23)16-5-7-17(24)8-6-16/h5-8,18-19,25-26H,4,9-15H2,1-3H3/t18-,19+,21-,22+,23+/m0/s1.
What are the key properties of (2R,4aR,4bS,8aS,10aR)-2-(4-chlorophenyl)-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol?
(2R,4aR,4bS,8aS,10aR)-2-(4-chlorophenyl)-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol has a molecular weight of 376.97 g/mol, XLogP of 5.69, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,4bS,8aS,10aR)-2-(4-chlorophenyl)-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol is sourced from PubChem (CID 53236776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).