3-[(1S,2S,4S,7R,8S,10S)-7-hydroxy-1-methyl-16-oxo-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-6-yl]propyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate

C27H40N2O9 — CID 122695777

IUPAC3-[(1S,2S,4S,7R,8S,10S)-7-hydroxy-1-methyl-16-oxo-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-6-yl]propyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
SMILESC[C@]12CCC3=C(COC3=O)C1C[C@@H]1O[C@@]13[C@H](O)C(CCCOC(=O)NCCOCCOCCN)C[C@@H]1O[C@@]132
InChIInChI=1S/C27H40N2O9/c1-25-5-4-17-18(15-36-23(17)31)19(25)14-20-26(37-20)22(30)16(13-21-27(25,26)38-21)3-2-8-35-24(32)29-7-10-34-12-11-33-9-6-28/h16,19-22,30H,2-15,28H2,1H3,(H,29,32)/t16?,19?,20-,21-,22+,25-,26+,27+/m0/s1
InChIKeyXXLRLLUGLHGMOZ-MXIVAGDYSA-N
MW536.62 g/mol
LogP0.81
Rot. Bonds12

About 3-[(1S,2S,4S,7R,8S,10S)-7-hydroxy-1-methyl-16-oxo-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-6-yl]propyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate

3-[(1S,2S,4S,7R,8S,10S)-7-hydroxy-1-methyl-16-oxo-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-6-yl]propyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate (PubChem CID 122695777) has the molecular formula C27H40N2O9 and a molecular weight of 536.62 g/mol. Its IUPAC name is 3-[(1S,2S,4S,7R,8S,10S)-7-hydroxy-1-methyl-16-oxo-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-6-yl]propyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name3-[(1S,2S,4S,7R,8S,10S)-7-hydroxy-1-methyl-16-oxo-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-6-yl]propyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
PubChem CID122695777
Molecular FormulaC27H40N2O9
Molecular Weight536.62 g/mol
Exact Mass536.27
IUPAC Name3-[(1S,2S,4S,7R,8S,10S)-7-hydroxy-1-methyl-16-oxo-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-6-yl]propyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
SMILESC[C@]12CCC3=C(COC3=O)C1C[C@@H]1O[C@@]13[C@H](O)C(CCCOC(=O)NCCOCCOCCN)C[C@@H]1O[C@@]132
InChIInChI=1S/C27H40N2O9/c1-25-5-4-17-18(15-36-23(17)31)19(25)14-20-26(37-20)22(30)16(13-21-27(25,26)38-21)3-2-8-35-24(32)29-7-10-34-12-11-33-9-6-28/h16,19-22,30H,2-15,28H2,1H3,(H,29,32)/t16?,19?,20-,21-,22+,25-,26+,27+/m0/s1
InChIKeyXXLRLLUGLHGMOZ-MXIVAGDYSA-N
XLogP0.81
TPSA154.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[(1S,2S,4S,7R,8S,10S)-7-hydroxy-1-methyl-16-oxo-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-6-yl]propyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4S,7R,8S,10S)-7-hydroxy-1-methyl-16-oxo-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-6-yl]propyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
The IUPAC name of 3-[(1S,2S,4S,7R,8S,10S)-7-hydroxy-1-methyl-16-oxo-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-6-yl]propyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate (CID 122695777) is 3-[(1S,2S,4S,7R,8S,10S)-7-hydroxy-1-methyl-16-oxo-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-6-yl]propyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate.
What is the SMILES notation for 3-[(1S,2S,4S,7R,8S,10S)-7-hydroxy-1-methyl-16-oxo-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-6-yl]propyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
The canonical SMILES for 3-[(1S,2S,4S,7R,8S,10S)-7-hydroxy-1-methyl-16-oxo-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-6-yl]propyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate is C[C@]12CCC3=C(COC3=O)C1C[C@@H]1O[C@@]13[C@H](O)C(CCCOC(=O)NCCOCCOCCN)C[C@@H]1O[C@@]132.
What is the InChIKey of 3-[(1S,2S,4S,7R,8S,10S)-7-hydroxy-1-methyl-16-oxo-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-6-yl]propyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
The InChIKey is XXLRLLUGLHGMOZ-MXIVAGDYSA-N. The full InChI is InChI=1S/C27H40N2O9/c1-25-5-4-17-18(15-36-23(17)31)19(25)14-20-26(37-20)22(30)16(13-21-27(25,26)38-21)3-2-8-35-24(32)29-7-10-34-12-11-33-9-6-28/h16,19-22,30H,2-15,28H2,1H3,(H,29,32)/t16?,19?,20-,21-,22+,25-,26+,27+/m0/s1.
What are the key properties of 3-[(1S,2S,4S,7R,8S,10S)-7-hydroxy-1-methyl-16-oxo-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-6-yl]propyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
3-[(1S,2S,4S,7R,8S,10S)-7-hydroxy-1-methyl-16-oxo-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-6-yl]propyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate has a molecular weight of 536.62 g/mol, XLogP of 0.81, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4S,7R,8S,10S)-7-hydroxy-1-methyl-16-oxo-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-6-yl]propyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 122695777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).