methyl (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-phenylpropanoate

C30H39NO3 — CID 118717302

IUPACmethyl (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIInChI=1S/C30H39NO3/c1-20(2)22-12-14-24-23(19-22)13-15-26-29(24,3)16-9-17-30(26,4)28(33)31-25(27(32)34-5)18-21-10-7-6-8-11-21/h6-8,10-12,14,19-20,25-26H,9,13,15-18H2,1-5H3,(H,31,33)/t25-,26+,29+,30+/m0/s1
InChIKeyABWOYWZNJHHWCD-FFDQPCAYSA-N
MW461.65 g/mol
LogP5.72
Rot. Bonds6

About methyl (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-phenylpropanoate (PubChem CID 118717302) has the molecular formula C30H39NO3 and a molecular weight of 461.65 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-phenylpropanoate
PubChem CID118717302
Molecular FormulaC30H39NO3
Molecular Weight461.65 g/mol
Exact Mass461.29
IUPAC Namemethyl (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIInChI=1S/C30H39NO3/c1-20(2)22-12-14-24-23(19-22)13-15-26-29(24,3)16-9-17-30(26,4)28(33)31-25(27(32)34-5)18-21-10-7-6-8-11-21/h6-8,10-12,14,19-20,25-26H,9,13,15-18H2,1-5H3,(H,31,33)/t25-,26+,29+,30+/m0/s1
InChIKeyABWOYWZNJHHWCD-FFDQPCAYSA-N
XLogP5.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-phenylpropanoate (CID 118717302) is methyl (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12.
What is the InChIKey of methyl (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is ABWOYWZNJHHWCD-FFDQPCAYSA-N. The full InChI is InChI=1S/C30H39NO3/c1-20(2)22-12-14-24-23(19-22)13-15-26-29(24,3)16-9-17-30(26,4)28(33)31-25(27(32)34-5)18-21-10-7-6-8-11-21/h6-8,10-12,14,19-20,25-26H,9,13,15-18H2,1-5H3,(H,31,33)/t25-,26+,29+,30+/m0/s1.
What are the key properties of methyl (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 461.65 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 118717302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).