(4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-benzyl-4,5-dihydro-1,3-oxazole

C29H37NO — CID 172676378

IUPAC(4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-benzyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C3=N[C@@H](Cc4ccccc4)CO3)CCC[C@]21C
InChIInChI=1S/C29H37NO/c1-20(2)22-11-13-25-23(18-22)12-14-26-28(25,3)15-8-16-29(26,4)27-30-24(19-31-27)17-21-9-6-5-7-10-21/h5-7,9-11,13,18,20,24,26H,8,12,14-17,19H2,1-4H3/t24-,26+,28+,29+/m0/s1
InChIKeyPFWRTIXSKARFAV-KQVHQZGESA-N
MW415.62 g/mol
LogP6.86
Rot. Bonds4

About (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-benzyl-4,5-dihydro-1,3-oxazole

(4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-benzyl-4,5-dihydro-1,3-oxazole (PubChem CID 172676378) has the molecular formula C29H37NO and a molecular weight of 415.62 g/mol. Its IUPAC name is (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-benzyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-benzyl-4,5-dihydro-1,3-oxazole
PubChem CID172676378
Molecular FormulaC29H37NO
Molecular Weight415.62 g/mol
Exact Mass415.29
IUPAC Name(4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-benzyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C3=N[C@@H](Cc4ccccc4)CO3)CCC[C@]21C
InChIInChI=1S/C29H37NO/c1-20(2)22-11-13-25-23(18-22)12-14-26-28(25,3)15-8-16-29(26,4)27-30-24(19-31-27)17-21-9-6-5-7-10-21/h5-7,9-11,13,18,20,24,26H,8,12,14-17,19H2,1-4H3/t24-,26+,28+,29+/m0/s1
InChIKeyPFWRTIXSKARFAV-KQVHQZGESA-N
XLogP6.86
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-benzyl-4,5-dihydro-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-naphthalen-1-yl-2-[2-[(4S)-4-naphthalen-1-yl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole
CID 10982944
(4S)-4-naphthalen-2-yl-2-[2-[(4S)-4-naphthalen-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole
CID 11144576
(4R)-4-naphthalen-1-yl-2-[2-[(4R)-4-naphthalen-1-yl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole
CID 101762723
(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylpentyl]-4,5-dihydro-1,3-oxazole
CID 130474213
(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylbutyl]-4,5-dihydro-1,3-oxazole
CID 145374456
(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole
CID 147067030
(4R)-4-phenyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-dihydrophenalen-2-yl]-4,5-dihydro-1,3-oxazole
CID 45258310
2-(1-phenyl-3,4-dihydro-2H-naphthalen-1-yl)-4,5-dihydro-1,3-oxazole
CID 90998148
(4S)-4-phenyl-2-[[2,4,6-triethyl-3,5-bis[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole
CID 101074954
(4S)-2-[1,3-bis(4-tert-butylphenyl)-2-[(4S)-4-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4-cyclohexyl-4,5-dihydro-1,3-oxazole
CID 134953488
4-phenyl-2-[[2,4,6-trimethyl-3,5-bis[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole
CID 135032037
(4S,4'S)-2,2'-(1,3-Bis(4-(tert-butyl)phenyl)propane-2,2-diyl)bis(4-benzyl-4,5-dihydrooxazole)
CID 154705650

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-benzyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-benzyl-4,5-dihydro-1,3-oxazole (CID 172676378) is (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-benzyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-benzyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-benzyl-4,5-dihydro-1,3-oxazole is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C3=N[C@@H](Cc4ccccc4)CO3)CCC[C@]21C.
What is the InChIKey of (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-benzyl-4,5-dihydro-1,3-oxazole?
The InChIKey is PFWRTIXSKARFAV-KQVHQZGESA-N. The full InChI is InChI=1S/C29H37NO/c1-20(2)22-11-13-25-23(18-22)12-14-26-28(25,3)15-8-16-29(26,4)27-30-24(19-31-27)17-21-9-6-5-7-10-21/h5-7,9-11,13,18,20,24,26H,8,12,14-17,19H2,1-4H3/t24-,26+,28+,29+/m0/s1.
What are the key properties of (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-benzyl-4,5-dihydro-1,3-oxazole?
(4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-benzyl-4,5-dihydro-1,3-oxazole has a molecular weight of 415.62 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-benzyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 172676378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).