(6aR,11aS)-7,7,11a-trimethyl-8-phenyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f]indazol-3-ol

C27H32N2O — CID 71451251

IUPAC(6aR,11aS)-7,7,11a-trimethyl-8-phenyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f]indazol-3-ol
SMILESCC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)c3c(cnn3-c3ccccc3)C[C@]21C
InChIInChI=1S/C27H32N2O/c1-17(2)24-20-11-14-23-26(3,4)25-18(15-27(23,5)21(20)12-13-22(24)30)16-28-29(25)19-9-7-6-8-10-19/h6-10,12-13,16-17,23,30H,11,14-15H2,1-5H3/t23-,27+/m0/s1
InChIKeyPCMCBRGOMIGXFI-WNCULLNHSA-N
MW400.57 g/mol
LogP6.06
Rot. Bonds2

About (6aR,11aS)-7,7,11a-trimethyl-8-phenyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f]indazol-3-ol

(6aR,11aS)-7,7,11a-trimethyl-8-phenyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f]indazol-3-ol (PubChem CID 71451251) has the molecular formula C27H32N2O and a molecular weight of 400.57 g/mol. Its IUPAC name is (6aR,11aS)-7,7,11a-trimethyl-8-phenyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f]indazol-3-ol.

Molecular Properties

Compound Name(6aR,11aS)-7,7,11a-trimethyl-8-phenyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f]indazol-3-ol
PubChem CID71451251
Molecular FormulaC27H32N2O
Molecular Weight400.57 g/mol
Exact Mass400.25
IUPAC Name(6aR,11aS)-7,7,11a-trimethyl-8-phenyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f]indazol-3-ol
SMILESCC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)c3c(cnn3-c3ccccc3)C[C@]21C
InChIInChI=1S/C27H32N2O/c1-17(2)24-20-11-14-23-26(3,4)25-18(15-27(23,5)21(20)12-13-22(24)30)16-28-29(25)19-9-7-6-8-10-19/h6-10,12-13,16-17,23,30H,11,14-15H2,1-5H3/t23-,27+/m0/s1
InChIKeyPCMCBRGOMIGXFI-WNCULLNHSA-N
XLogP6.06
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aR,11aS)-7,7,11a-trimethyl-8-phenyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f]indazol-3-ol?
The IUPAC name of (6aR,11aS)-7,7,11a-trimethyl-8-phenyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f]indazol-3-ol (CID 71451251) is (6aR,11aS)-7,7,11a-trimethyl-8-phenyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f]indazol-3-ol.
What is the SMILES notation for (6aR,11aS)-7,7,11a-trimethyl-8-phenyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f]indazol-3-ol?
The canonical SMILES for (6aR,11aS)-7,7,11a-trimethyl-8-phenyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f]indazol-3-ol is CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)c3c(cnn3-c3ccccc3)C[C@]21C.
What is the InChIKey of (6aR,11aS)-7,7,11a-trimethyl-8-phenyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f]indazol-3-ol?
The InChIKey is PCMCBRGOMIGXFI-WNCULLNHSA-N. The full InChI is InChI=1S/C27H32N2O/c1-17(2)24-20-11-14-23-26(3,4)25-18(15-27(23,5)21(20)12-13-22(24)30)16-28-29(25)19-9-7-6-8-10-19/h6-10,12-13,16-17,23,30H,11,14-15H2,1-5H3/t23-,27+/m0/s1.
What are the key properties of (6aR,11aS)-7,7,11a-trimethyl-8-phenyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f]indazol-3-ol?
(6aR,11aS)-7,7,11a-trimethyl-8-phenyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f]indazol-3-ol has a molecular weight of 400.57 g/mol, XLogP of 6.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11aS)-7,7,11a-trimethyl-8-phenyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f]indazol-3-ol is sourced from PubChem (CID 71451251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).