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

C29H38N2O4 — CID 127047713

IUPACmethyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-(1-oxidopyridin-1-ium-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc[n+]([O-])c1)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIInChI=1S/C29H38N2O4/c1-19(2)21-9-11-23-22(17-21)10-12-25-28(23,3)13-7-14-29(25,4)27(33)30-24(26(32)35-5)16-20-8-6-15-31(34)18-20/h6,8-9,11,15,17-19,24-25H,7,10,12-14,16H2,1-5H3,(H,30,33)/t24-,25-,28-,29-/m1/s1
InChIKeyYDUJUQOVWVWQPQ-WPUBFDFZSA-N
MW478.63 g/mol
LogP4.35
Rot. Bonds6

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

methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-(1-oxidopyridin-1-ium-3-yl)propanoate (PubChem CID 127047713) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-(1-oxidopyridin-1-ium-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-(1-oxidopyridin-1-ium-3-yl)propanoate
PubChem CID127047713
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Namemethyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-(1-oxidopyridin-1-ium-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc[n+]([O-])c1)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIInChI=1S/C29H38N2O4/c1-19(2)21-9-11-23-22(17-21)10-12-25-28(23,3)13-7-14-29(25,4)27(33)30-24(26(32)35-5)16-20-8-6-15-31(34)18-20/h6,8-9,11,15,17-19,24-25H,7,10,12-14,16H2,1-5H3,(H,30,33)/t24-,25-,28-,29-/m1/s1
InChIKeyYDUJUQOVWVWQPQ-WPUBFDFZSA-N
XLogP4.35
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-(1-oxidopyridin-1-ium-3-yl)propanoate?
The IUPAC name of methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-(1-oxidopyridin-1-ium-3-yl)propanoate (CID 127047713) is methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-(1-oxidopyridin-1-ium-3-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-(1-oxidopyridin-1-ium-3-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-(1-oxidopyridin-1-ium-3-yl)propanoate is COC(=O)[C@@H](Cc1ccc[n+]([O-])c1)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12.
What is the InChIKey of methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-(1-oxidopyridin-1-ium-3-yl)propanoate?
The InChIKey is YDUJUQOVWVWQPQ-WPUBFDFZSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-19(2)21-9-11-23-22(17-21)10-12-25-28(23,3)13-7-14-29(25,4)27(33)30-24(26(32)35-5)16-20-8-6-15-31(34)18-20/h6,8-9,11,15,17-19,24-25H,7,10,12-14,16H2,1-5H3,(H,30,33)/t24-,25-,28-,29-/m1/s1.
What are the key properties of methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-(1-oxidopyridin-1-ium-3-yl)propanoate?
methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-(1-oxidopyridin-1-ium-3-yl)propanoate has a molecular weight of 478.63 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-(1-oxidopyridin-1-ium-3-yl)propanoate is sourced from PubChem (CID 127047713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).