CID 132555016

C42H38ClN3O2 — CID 132555016

IUPAC—
SMILESCN1C[C@H](c2ccc(Cl)cc2)[C@@]2(C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)C2=O)[C@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C42H38ClN3O2/c1-40-20-19-29-28-18-16-27(47)21-25(28)13-17-30(29)33(40)22-41(39(40)48)34(24-11-14-26(43)15-12-24)23-46(2)42(41)32-8-4-3-7-31(32)37-38(42)45-36-10-6-5-9-35(36)44-37/h3-12,14-16,18,21,29-30,33-34,47H,13,17,19-20,22-23H2,1-2H3/t29-,30-,33+,34-,40+,41-,42-/m1/s1
InChIKeyLWPPMELNIKKUET-VXPWEKEHSA-N
MW652.24 g/mol
LogP8.66
Rot. Bonds1

About CID 132555016

CID 132555016 (PubChem CID 132555016) has the molecular formula C42H38ClN3O2 and a molecular weight of 652.24 g/mol.

Molecular Properties

Compound NameCID 132555016
PubChem CID132555016
Molecular FormulaC42H38ClN3O2
Molecular Weight652.24 g/mol
Exact Mass651.27
IUPAC Name—
SMILESCN1C[C@H](c2ccc(Cl)cc2)[C@@]2(C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)C2=O)[C@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C42H38ClN3O2/c1-40-20-19-29-28-18-16-27(47)21-25(28)13-17-30(29)33(40)22-41(39(40)48)34(24-11-14-26(43)15-12-24)23-46(2)42(41)32-8-4-3-7-31(32)37-38(42)45-36-10-6-5-9-35(36)44-37/h3-12,14-16,18,21,29-30,33-34,47H,13,17,19-20,22-23H2,1-2H3/t29-,30-,33+,34-,40+,41-,42-/m1/s1
InChIKeyLWPPMELNIKKUET-VXPWEKEHSA-N
XLogP8.66
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.24
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 70249136
disodium;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;sulfate
CID 67173309
CID 102456906
CID 102456906
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CID 4315821
(8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
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Frequently Asked Questions

What is the IUPAC name of CID 132555016?
The IUPAC name of CID 132555016 (CID 132555016) is not available.
What is the SMILES notation for CID 132555016?
The canonical SMILES for CID 132555016 is CN1C[C@H](c2ccc(Cl)cc2)[C@@]2(C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)C2=O)[C@]12c1ccccc1-c1nc3ccccc3nc12.
What is the InChIKey of CID 132555016?
The InChIKey is LWPPMELNIKKUET-VXPWEKEHSA-N. The full InChI is InChI=1S/C42H38ClN3O2/c1-40-20-19-29-28-18-16-27(47)21-25(28)13-17-30(29)33(40)22-41(39(40)48)34(24-11-14-26(43)15-12-24)23-46(2)42(41)32-8-4-3-7-31(32)37-38(42)45-36-10-6-5-9-35(36)44-37/h3-12,14-16,18,21,29-30,33-34,47H,13,17,19-20,22-23H2,1-2H3/t29-,30-,33+,34-,40+,41-,42-/m1/s1.
What are the key properties of CID 132555016?
CID 132555016 has a molecular weight of 652.24 g/mol, XLogP of 8.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 132555016 is sourced from PubChem (CID 132555016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).