methyl (1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate

C32H47NO3 — CID 70686669

IUPACmethyl (1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate
SMILESC=C(C)C1CC[C@]2(C(=O)OC)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C32H47NO3/c1-19(2)21-11-14-32(27(34)35-8)16-15-30(6)22(25(21)32)9-10-24-29(5)17-20-18-33-36-26(20)28(3,4)23(29)12-13-31(24,30)7/h18,21-25H,1,9-17H2,2-8H3/t21?,22?,23?,24-,25?,29+,30-,31-,32+/m1/s1
InChIKeyFQDDNLLRZZTAGN-QRJORUJWSA-N
MW493.73 g/mol
LogP7.52
Rot. Bonds2

About methyl (1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate

methyl (1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate (PubChem CID 70686669) has the molecular formula C32H47NO3 and a molecular weight of 493.73 g/mol. Its IUPAC name is methyl (1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate
PubChem CID70686669
Molecular FormulaC32H47NO3
Molecular Weight493.73 g/mol
Exact Mass493.36
IUPAC Namemethyl (1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate
SMILESC=C(C)C1CC[C@]2(C(=O)OC)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C32H47NO3/c1-19(2)21-11-14-32(27(34)35-8)16-15-30(6)22(25(21)32)9-10-24-29(5)17-20-18-33-36-26(20)28(3,4)23(29)12-13-31(24,30)7/h18,21-25H,1,9-17H2,2-8H3/t21?,22?,23?,24-,25?,29+,30-,31-,32+/m1/s1
InChIKeyFQDDNLLRZZTAGN-QRJORUJWSA-N
XLogP7.52
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.73
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate?
The IUPAC name of methyl (1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate (CID 70686669) is methyl (1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate.
What is the SMILES notation for methyl (1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate?
The canonical SMILES for methyl (1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate is C=C(C)C1CC[C@]2(C(=O)OC)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)C5CC[C@]43C)C12.
What is the InChIKey of methyl (1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate?
The InChIKey is FQDDNLLRZZTAGN-QRJORUJWSA-N. The full InChI is InChI=1S/C32H47NO3/c1-19(2)21-11-14-32(27(34)35-8)16-15-30(6)22(25(21)32)9-10-24-29(5)17-20-18-33-36-26(20)28(3,4)23(29)12-13-31(24,30)7/h18,21-25H,1,9-17H2,2-8H3/t21?,22?,23?,24-,25?,29+,30-,31-,32+/m1/s1.
What are the key properties of methyl (1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate?
methyl (1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate has a molecular weight of 493.73 g/mol, XLogP of 7.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate is sourced from PubChem (CID 70686669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).