[(4R)-4-[(1R,2S,6S,11S,14R,16S)-6-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-14-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentyl] N-methylcarbamate;ethane

C43H76N2O6 — CID 144551713

IUPAC[(4R)-4-[(1R,2S,6S,11S,14R,16S)-6-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-14-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentyl] N-methylcarbamate;ethane
SMILESCC.CC.CNC(=O)OCCCC(C)C1[C@H](OC)CC2[C@@H]3CCC4C(C)(C)[C@@H](OC5CN(C(=O)CC6CC6)CCO5)CCC45[C@@H](C)[C@@]35CC[C@]12C
InChIInChI=1S/C39H64N2O6.2C2H6/c1-24(9-8-19-46-35(43)40-6)34-29(44-7)22-28-27-12-13-30-36(3,4)31(14-15-39(30)25(2)38(27,39)17-16-37(28,34)5)47-33-23-41(18-20-45-33)32(42)21-26-10-11-26;2*1-2/h24-31,33-34H,8-23H2,1-7H3,(H,40,43);2*1-2H3/t24?,25-,27-,28?,29+,30?,31-,33?,34?,37-,38-,39?;;/m0../s1
InChIKeyMGOYTHJOXOPKPL-BWZZGQFNSA-N
MW717.09 g/mol
LogP9.10
Rot. Bonds10

About [(4R)-4-[(1R,2S,6S,11S,14R,16S)-6-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-14-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentyl] N-methylcarbamate;ethane

[(4R)-4-[(1R,2S,6S,11S,14R,16S)-6-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-14-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentyl] N-methylcarbamate;ethane (PubChem CID 144551713) has the molecular formula C43H76N2O6 and a molecular weight of 717.09 g/mol. Its IUPAC name is [(4R)-4-[(1R,2S,6S,11S,14R,16S)-6-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-14-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentyl] N-methylcarbamate;ethane.

Molecular Properties

Compound Name[(4R)-4-[(1R,2S,6S,11S,14R,16S)-6-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-14-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentyl] N-methylcarbamate;ethane
PubChem CID144551713
Molecular FormulaC43H76N2O6
Molecular Weight717.09 g/mol
Exact Mass716.57
IUPAC Name[(4R)-4-[(1R,2S,6S,11S,14R,16S)-6-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-14-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentyl] N-methylcarbamate;ethane
SMILESCC.CC.CNC(=O)OCCCC(C)C1[C@H](OC)CC2[C@@H]3CCC4C(C)(C)[C@@H](OC5CN(C(=O)CC6CC6)CCO5)CCC45[C@@H](C)[C@@]35CC[C@]12C
InChIInChI=1S/C39H64N2O6.2C2H6/c1-24(9-8-19-46-35(43)40-6)34-29(44-7)22-28-27-12-13-30-36(3,4)31(14-15-39(30)25(2)38(27,39)17-16-37(28,34)5)47-33-23-41(18-20-45-33)32(42)21-26-10-11-26;2*1-2/h24-31,33-34H,8-23H2,1-7H3,(H,40,43);2*1-2H3/t24?,25-,27-,28?,29+,30?,31-,33?,34?,37-,38-,39?;;/m0../s1
InChIKeyMGOYTHJOXOPKPL-BWZZGQFNSA-N
XLogP9.10
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.09
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R)-4-[(1R,2S,6S,11S,14R,16S)-6-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-14-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentyl] N-methylcarbamate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(1R,2S,6S,11S,14R,16S)-6-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-14-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentyl] N-methylcarbamate;ethane?
The IUPAC name of [(4R)-4-[(1R,2S,6S,11S,14R,16S)-6-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-14-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentyl] N-methylcarbamate;ethane (CID 144551713) is [(4R)-4-[(1R,2S,6S,11S,14R,16S)-6-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-14-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentyl] N-methylcarbamate;ethane.
What is the SMILES notation for [(4R)-4-[(1R,2S,6S,11S,14R,16S)-6-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-14-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentyl] N-methylcarbamate;ethane?
The canonical SMILES for [(4R)-4-[(1R,2S,6S,11S,14R,16S)-6-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-14-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentyl] N-methylcarbamate;ethane is CC.CC.CNC(=O)OCCCC(C)C1[C@H](OC)CC2[C@@H]3CCC4C(C)(C)[C@@H](OC5CN(C(=O)CC6CC6)CCO5)CCC45[C@@H](C)[C@@]35CC[C@]12C.
What is the InChIKey of [(4R)-4-[(1R,2S,6S,11S,14R,16S)-6-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-14-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentyl] N-methylcarbamate;ethane?
The InChIKey is MGOYTHJOXOPKPL-BWZZGQFNSA-N. The full InChI is InChI=1S/C39H64N2O6.2C2H6/c1-24(9-8-19-46-35(43)40-6)34-29(44-7)22-28-27-12-13-30-36(3,4)31(14-15-39(30)25(2)38(27,39)17-16-37(28,34)5)47-33-23-41(18-20-45-33)32(42)21-26-10-11-26;2*1-2/h24-31,33-34H,8-23H2,1-7H3,(H,40,43);2*1-2H3/t24?,25-,27-,28?,29+,30?,31-,33?,34?,37-,38-,39?;;/m0../s1.
What are the key properties of [(4R)-4-[(1R,2S,6S,11S,14R,16S)-6-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-14-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentyl] N-methylcarbamate;ethane?
[(4R)-4-[(1R,2S,6S,11S,14R,16S)-6-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-14-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentyl] N-methylcarbamate;ethane has a molecular weight of 717.09 g/mol, XLogP of 9.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(1R,2S,6S,11S,14R,16S)-6-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-14-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentyl] N-methylcarbamate;ethane is sourced from PubChem (CID 144551713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).