(1S,2S,4aR,4bS,10aR)-4b,8,8,10a-tetramethyl-2'-oxo-N-(4-phenylphenyl)spiro[2,3,4,4a,5,8a,9,10-octahydrophenanthrene-1,4'-oxolane]-2-carboxamide

C34H41NO3 — CID 11432242

IUPAC(1S,2S,4aR,4bS,10aR)-4b,8,8,10a-tetramethyl-2'-oxo-N-(4-phenylphenyl)spiro[2,3,4,4a,5,8a,9,10-octahydrophenanthrene-1,4'-oxolane]-2-carboxamide
SMILESCC1(C)C=CC[C@@]2(C)C1CC[C@]1(C)[C@@H]2CC[C@H](C(=O)Nc2ccc(-c3ccccc3)cc2)[C@]12COC(=O)C2
InChIInChI=1S/C34H41NO3/c1-31(2)18-8-19-32(3)27(31)17-20-33(4)28(32)16-15-26(34(33)21-29(36)38-22-34)30(37)35-25-13-11-24(12-14-25)23-9-6-5-7-10-23/h5-14,18,26-28H,15-17,19-22H2,1-4H3,(H,35,37)/t26-,27?,28-,32+,33-,34+/m1/s1
InChIKeyBLPUGLVXJXCLNF-KOVZPYKMSA-N
MW511.71 g/mol
LogP7.66
Rot. Bonds3

About (1S,2S,4aR,4bS,10aR)-4b,8,8,10a-tetramethyl-2'-oxo-N-(4-phenylphenyl)spiro[2,3,4,4a,5,8a,9,10-octahydrophenanthrene-1,4'-oxolane]-2-carboxamide

(1S,2S,4aR,4bS,10aR)-4b,8,8,10a-tetramethyl-2'-oxo-N-(4-phenylphenyl)spiro[2,3,4,4a,5,8a,9,10-octahydrophenanthrene-1,4'-oxolane]-2-carboxamide (PubChem CID 11432242) has the molecular formula C34H41NO3 and a molecular weight of 511.71 g/mol. Its IUPAC name is (1S,2S,4aR,4bS,10aR)-4b,8,8,10a-tetramethyl-2'-oxo-N-(4-phenylphenyl)spiro[2,3,4,4a,5,8a,9,10-octahydrophenanthrene-1,4'-oxolane]-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4aR,4bS,10aR)-4b,8,8,10a-tetramethyl-2'-oxo-N-(4-phenylphenyl)spiro[2,3,4,4a,5,8a,9,10-octahydrophenanthrene-1,4'-oxolane]-2-carboxamide
PubChem CID11432242
Molecular FormulaC34H41NO3
Molecular Weight511.71 g/mol
Exact Mass511.31
IUPAC Name(1S,2S,4aR,4bS,10aR)-4b,8,8,10a-tetramethyl-2'-oxo-N-(4-phenylphenyl)spiro[2,3,4,4a,5,8a,9,10-octahydrophenanthrene-1,4'-oxolane]-2-carboxamide
SMILESCC1(C)C=CC[C@@]2(C)C1CC[C@]1(C)[C@@H]2CC[C@H](C(=O)Nc2ccc(-c3ccccc3)cc2)[C@]12COC(=O)C2
InChIInChI=1S/C34H41NO3/c1-31(2)18-8-19-32(3)27(31)17-20-33(4)28(32)16-15-26(34(33)21-29(36)38-22-34)30(37)35-25-13-11-24(12-14-25)23-9-6-5-7-10-23/h5-14,18,26-28H,15-17,19-22H2,1-4H3,(H,35,37)/t26-,27?,28-,32+,33-,34+/m1/s1
InChIKeyBLPUGLVXJXCLNF-KOVZPYKMSA-N
XLogP7.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,4aR,4bS,10aR)-4b,8,8,10a-tetramethyl-2'-oxo-N-(4-phenylphenyl)spiro[2,3,4,4a,5,8a,9,10-octahydrophenanthrene-1,4'-oxolane]-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aR,4bS,10aR)-4b,8,8,10a-tetramethyl-2'-oxo-N-(4-phenylphenyl)spiro[2,3,4,4a,5,8a,9,10-octahydrophenanthrene-1,4'-oxolane]-2-carboxamide?
The IUPAC name of (1S,2S,4aR,4bS,10aR)-4b,8,8,10a-tetramethyl-2'-oxo-N-(4-phenylphenyl)spiro[2,3,4,4a,5,8a,9,10-octahydrophenanthrene-1,4'-oxolane]-2-carboxamide (CID 11432242) is (1S,2S,4aR,4bS,10aR)-4b,8,8,10a-tetramethyl-2'-oxo-N-(4-phenylphenyl)spiro[2,3,4,4a,5,8a,9,10-octahydrophenanthrene-1,4'-oxolane]-2-carboxamide.
What is the SMILES notation for (1S,2S,4aR,4bS,10aR)-4b,8,8,10a-tetramethyl-2'-oxo-N-(4-phenylphenyl)spiro[2,3,4,4a,5,8a,9,10-octahydrophenanthrene-1,4'-oxolane]-2-carboxamide?
The canonical SMILES for (1S,2S,4aR,4bS,10aR)-4b,8,8,10a-tetramethyl-2'-oxo-N-(4-phenylphenyl)spiro[2,3,4,4a,5,8a,9,10-octahydrophenanthrene-1,4'-oxolane]-2-carboxamide is CC1(C)C=CC[C@@]2(C)C1CC[C@]1(C)[C@@H]2CC[C@H](C(=O)Nc2ccc(-c3ccccc3)cc2)[C@]12COC(=O)C2.
What is the InChIKey of (1S,2S,4aR,4bS,10aR)-4b,8,8,10a-tetramethyl-2'-oxo-N-(4-phenylphenyl)spiro[2,3,4,4a,5,8a,9,10-octahydrophenanthrene-1,4'-oxolane]-2-carboxamide?
The InChIKey is BLPUGLVXJXCLNF-KOVZPYKMSA-N. The full InChI is InChI=1S/C34H41NO3/c1-31(2)18-8-19-32(3)27(31)17-20-33(4)28(32)16-15-26(34(33)21-29(36)38-22-34)30(37)35-25-13-11-24(12-14-25)23-9-6-5-7-10-23/h5-14,18,26-28H,15-17,19-22H2,1-4H3,(H,35,37)/t26-,27?,28-,32+,33-,34+/m1/s1.
What are the key properties of (1S,2S,4aR,4bS,10aR)-4b,8,8,10a-tetramethyl-2'-oxo-N-(4-phenylphenyl)spiro[2,3,4,4a,5,8a,9,10-octahydrophenanthrene-1,4'-oxolane]-2-carboxamide?
(1S,2S,4aR,4bS,10aR)-4b,8,8,10a-tetramethyl-2'-oxo-N-(4-phenylphenyl)spiro[2,3,4,4a,5,8a,9,10-octahydrophenanthrene-1,4'-oxolane]-2-carboxamide has a molecular weight of 511.71 g/mol, XLogP of 7.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aR,4bS,10aR)-4b,8,8,10a-tetramethyl-2'-oxo-N-(4-phenylphenyl)spiro[2,3,4,4a,5,8a,9,10-octahydrophenanthrene-1,4'-oxolane]-2-carboxamide is sourced from PubChem (CID 11432242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).