[(2R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2,3-dimethyl-4,5-dioxoheptyl] 3-(diethylamino)propanoate

C39H59NO7 — CID 123414518

IUPAC[(2R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2,3-dimethyl-4,5-dioxoheptyl] 3-(diethylamino)propanoate
SMILESCCN(CC)CCC(=O)OC[C@H](C)C(C)C(=O)C(=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C39H59NO7/c1-10-40(11-2)19-15-32(43)46-21-23(3)24(4)34(44)35(45)26(6)33-30(47-27(7)41)20-37(9)31-13-12-28-25(5)29(42)14-16-38(28)22-39(31,38)18-17-36(33,37)8/h14,16,23-26,28,30-31,33H,10-13,15,17-22H2,1-9H3/t23-,24?,25-,26-,28-,30-,31-,33-,36+,37-,38+,39-/m0/s1
InChIKeyOXBPKRWKYLCJHC-LYSKIMCJSA-N
MW653.90 g/mol
LogP6.24
Rot. Bonds13

About [(2R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2,3-dimethyl-4,5-dioxoheptyl] 3-(diethylamino)propanoate

[(2R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2,3-dimethyl-4,5-dioxoheptyl] 3-(diethylamino)propanoate (PubChem CID 123414518) has the molecular formula C39H59NO7 and a molecular weight of 653.90 g/mol. Its IUPAC name is [(2R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2,3-dimethyl-4,5-dioxoheptyl] 3-(diethylamino)propanoate.

Molecular Properties

Compound Name[(2R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2,3-dimethyl-4,5-dioxoheptyl] 3-(diethylamino)propanoate
PubChem CID123414518
Molecular FormulaC39H59NO7
Molecular Weight653.90 g/mol
Exact Mass653.43
IUPAC Name[(2R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2,3-dimethyl-4,5-dioxoheptyl] 3-(diethylamino)propanoate
SMILESCCN(CC)CCC(=O)OC[C@H](C)C(C)C(=O)C(=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C39H59NO7/c1-10-40(11-2)19-15-32(43)46-21-23(3)24(4)34(44)35(45)26(6)33-30(47-27(7)41)20-37(9)31-13-12-28-25(5)29(42)14-16-38(28)22-39(31,38)18-17-36(33,37)8/h14,16,23-26,28,30-31,33H,10-13,15,17-22H2,1-9H3/t23-,24?,25-,26-,28-,30-,31-,33-,36+,37-,38+,39-/m0/s1
InChIKeyOXBPKRWKYLCJHC-LYSKIMCJSA-N
XLogP6.24
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.90
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(2R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2,3-dimethyl-4,5-dioxoheptyl] 3-(diethylamino)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2,3-dimethyl-4,5-dioxoheptyl] 3-(diethylamino)propanoate?
The IUPAC name of [(2R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2,3-dimethyl-4,5-dioxoheptyl] 3-(diethylamino)propanoate (CID 123414518) is [(2R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2,3-dimethyl-4,5-dioxoheptyl] 3-(diethylamino)propanoate.
What is the SMILES notation for [(2R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2,3-dimethyl-4,5-dioxoheptyl] 3-(diethylamino)propanoate?
The canonical SMILES for [(2R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2,3-dimethyl-4,5-dioxoheptyl] 3-(diethylamino)propanoate is CCN(CC)CCC(=O)OC[C@H](C)C(C)C(=O)C(=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of [(2R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2,3-dimethyl-4,5-dioxoheptyl] 3-(diethylamino)propanoate?
The InChIKey is OXBPKRWKYLCJHC-LYSKIMCJSA-N. The full InChI is InChI=1S/C39H59NO7/c1-10-40(11-2)19-15-32(43)46-21-23(3)24(4)34(44)35(45)26(6)33-30(47-27(7)41)20-37(9)31-13-12-28-25(5)29(42)14-16-38(28)22-39(31,38)18-17-36(33,37)8/h14,16,23-26,28,30-31,33H,10-13,15,17-22H2,1-9H3/t23-,24?,25-,26-,28-,30-,31-,33-,36+,37-,38+,39-/m0/s1.
What are the key properties of [(2R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2,3-dimethyl-4,5-dioxoheptyl] 3-(diethylamino)propanoate?
[(2R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2,3-dimethyl-4,5-dioxoheptyl] 3-(diethylamino)propanoate has a molecular weight of 653.90 g/mol, XLogP of 6.24, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2,3-dimethyl-4,5-dioxoheptyl] 3-(diethylamino)propanoate is sourced from PubChem (CID 123414518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).