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

C32H49NO3 — CID 70686659

IUPACmethyl (1R,2R,13R,14R,17S,20S)-2,9,9,13,14-pentamethyl-20-propan-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate
SMILESCOC(=O)[C@]12CCC(C(C)C)C1C1CC[C@@H]3[C@@]4(C)Cc5cnoc5C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H49NO3/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/h18-19,21-25H,9-17H2,1-8H3/t21?,22?,23?,24-,25?,29+,30-,31-,32+/m1/s1
InChIKeyMEOWYRBHLDXHGV-QRJORUJWSA-N
MW495.75 g/mol
LogP7.60
Rot. Bonds2

About methyl (1R,2R,13R,14R,17S,20S)-2,9,9,13,14-pentamethyl-20-propan-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,20S)-2,9,9,13,14-pentamethyl-20-propan-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 70686659) has the molecular formula C32H49NO3 and a molecular weight of 495.75 g/mol. Its IUPAC name is methyl (1R,2R,13R,14R,17S,20S)-2,9,9,13,14-pentamethyl-20-propan-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,20S)-2,9,9,13,14-pentamethyl-20-propan-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 CID70686659
Molecular FormulaC32H49NO3
Molecular Weight495.75 g/mol
Exact Mass495.37
IUPAC Namemethyl (1R,2R,13R,14R,17S,20S)-2,9,9,13,14-pentamethyl-20-propan-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate
SMILESCOC(=O)[C@]12CCC(C(C)C)C1C1CC[C@@H]3[C@@]4(C)Cc5cnoc5C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H49NO3/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/h18-19,21-25H,9-17H2,1-8H3/t21?,22?,23?,24-,25?,29+,30-,31-,32+/m1/s1
InChIKeyMEOWYRBHLDXHGV-QRJORUJWSA-N
XLogP7.60
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.75
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2R,13R,14R,17S,20S)-2,9,9,13,14-pentamethyl-20-propan-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,20S)-2,9,9,13,14-pentamethyl-20-propan-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,20S)-2,9,9,13,14-pentamethyl-20-propan-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 70686659) is methyl (1R,2R,13R,14R,17S,20S)-2,9,9,13,14-pentamethyl-20-propan-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,20S)-2,9,9,13,14-pentamethyl-20-propan-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,20S)-2,9,9,13,14-pentamethyl-20-propan-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 COC(=O)[C@]12CCC(C(C)C)C1C1CC[C@@H]3[C@@]4(C)Cc5cnoc5C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (1R,2R,13R,14R,17S,20S)-2,9,9,13,14-pentamethyl-20-propan-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 MEOWYRBHLDXHGV-QRJORUJWSA-N. The full InChI is InChI=1S/C32H49NO3/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/h18-19,21-25H,9-17H2,1-8H3/t21?,22?,23?,24-,25?,29+,30-,31-,32+/m1/s1.
What are the key properties of methyl (1R,2R,13R,14R,17S,20S)-2,9,9,13,14-pentamethyl-20-propan-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,20S)-2,9,9,13,14-pentamethyl-20-propan-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 495.75 g/mol, XLogP of 7.60, 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,20S)-2,9,9,13,14-pentamethyl-20-propan-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 70686659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).