methyl (1R,2S,11S,12S,16S)-18-amino-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15-carboxylate

C21H33NO3 — CID 88747290

IUPACmethyl (1R,2S,11S,12S,16S)-18-amino-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15-carboxylate
SMILESCOC(=O)C1CC[C@H]2[C@@H]3CCC4CC5OC5C[C@]4(C)[C@@H]3C(N)C[C@]12C
InChIInChI=1S/C21H33NO3/c1-20-10-17-16(25-17)8-11(20)4-5-12-13-6-7-14(19(23)24-3)21(13,2)9-15(22)18(12)20/h11-18H,4-10,22H2,1-3H3/t11?,12-,13-,14?,15?,16?,17?,18-,20-,21-/m0/s1
InChIKeyQZHNMVWOPDUNPN-YXRIDDETSA-N
MW347.50 g/mol
LogP3.13
Rot. Bonds1

About methyl (1R,2S,11S,12S,16S)-18-amino-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15-carboxylate

methyl (1R,2S,11S,12S,16S)-18-amino-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15-carboxylate (PubChem CID 88747290) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is methyl (1R,2S,11S,12S,16S)-18-amino-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,11S,12S,16S)-18-amino-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15-carboxylate
PubChem CID88747290
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Namemethyl (1R,2S,11S,12S,16S)-18-amino-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15-carboxylate
SMILESCOC(=O)C1CC[C@H]2[C@@H]3CCC4CC5OC5C[C@]4(C)[C@@H]3C(N)C[C@]12C
InChIInChI=1S/C21H33NO3/c1-20-10-17-16(25-17)8-11(20)4-5-12-13-6-7-14(19(23)24-3)21(13,2)9-15(22)18(12)20/h11-18H,4-10,22H2,1-3H3/t11?,12-,13-,14?,15?,16?,17?,18-,20-,21-/m0/s1
InChIKeyQZHNMVWOPDUNPN-YXRIDDETSA-N
XLogP3.13
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,2S,11S,12S,16S)-18-amino-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-3-hydroxy-2-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 12804612
methyl (3R,5S,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70583998
cyclohexyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 12804628
methyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(cyclohexylamino)-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70479340
methyl (3S,5S,10S,13S,17S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 91749355
[(1S,2S,11S,12S,15S,16S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate
CID 88778270
[(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate
CID 86736866
methyl (8S,9R,10S,13S,14S)-11-(cyclopentylamino)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70501256
methyl (8S,9R,10S,13S,14S)-3-hydroxy-2-methoxy-10,13-dimethyl-11-(2,2,2-trichloroethoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70543300
methyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-3-hydroxy-2-methoxy-10,13-dimethyl-11-(2,2,2-trichloroethoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 12804589
methyl (5R,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 125028363
methyl (8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 54379102

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,11S,12S,16S)-18-amino-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15-carboxylate?
The IUPAC name of methyl (1R,2S,11S,12S,16S)-18-amino-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15-carboxylate (CID 88747290) is methyl (1R,2S,11S,12S,16S)-18-amino-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15-carboxylate.
What is the SMILES notation for methyl (1R,2S,11S,12S,16S)-18-amino-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15-carboxylate?
The canonical SMILES for methyl (1R,2S,11S,12S,16S)-18-amino-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15-carboxylate is COC(=O)C1CC[C@H]2[C@@H]3CCC4CC5OC5C[C@]4(C)[C@@H]3C(N)C[C@]12C.
What is the InChIKey of methyl (1R,2S,11S,12S,16S)-18-amino-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15-carboxylate?
The InChIKey is QZHNMVWOPDUNPN-YXRIDDETSA-N. The full InChI is InChI=1S/C21H33NO3/c1-20-10-17-16(25-17)8-11(20)4-5-12-13-6-7-14(19(23)24-3)21(13,2)9-15(22)18(12)20/h11-18H,4-10,22H2,1-3H3/t11?,12-,13-,14?,15?,16?,17?,18-,20-,21-/m0/s1.
What are the key properties of methyl (1R,2S,11S,12S,16S)-18-amino-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15-carboxylate?
methyl (1R,2S,11S,12S,16S)-18-amino-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15-carboxylate has a molecular weight of 347.50 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,11S,12S,16S)-18-amino-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15-carboxylate is sourced from PubChem (CID 88747290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).