[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[(3-oxopiperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate

C31H41N3O7 — CID 121327202

IUPAC[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[(3-oxopiperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](NC(=O)N5CCNC(=O)C5)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1
InChIInChI=1S/C31H41N3O7/c1-17(35)40-26-25(18-4-7-24(37)39-16-18)30(3)11-9-21-22(31(30)27(26)41-31)6-5-19-14-20(8-10-29(19,21)2)33-28(38)34-13-12-32-23(36)15-34/h4,7,16,19-22,25-27H,5-6,8-15H2,1-3H3,(H,32,36)(H,33,38)/t19-,20+,21+,22-,25+,26-,27-,29+,30-,31-/m1/s1
InChIKeyMWAPTCVMKSCECW-NXVAQELGSA-N
MW567.68 g/mol
LogP2.95
Rot. Bonds3

About [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[(3-oxopiperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate

[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[(3-oxopiperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate (PubChem CID 121327202) has the molecular formula C31H41N3O7 and a molecular weight of 567.68 g/mol. Its IUPAC name is [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[(3-oxopiperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[(3-oxopiperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
PubChem CID121327202
Molecular FormulaC31H41N3O7
Molecular Weight567.68 g/mol
Exact Mass567.29
IUPAC Name[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[(3-oxopiperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](NC(=O)N5CCNC(=O)C5)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1
InChIInChI=1S/C31H41N3O7/c1-17(35)40-26-25(18-4-7-24(37)39-16-18)30(3)11-9-21-22(31(30)27(26)41-31)6-5-19-14-20(8-10-29(19,21)2)33-28(38)34-13-12-32-23(36)15-34/h4,7,16,19-22,25-27H,5-6,8-15H2,1-3H3,(H,32,36)(H,33,38)/t19-,20+,21+,22-,25+,26-,27-,29+,30-,31-/m1/s1
InChIKeyMWAPTCVMKSCECW-NXVAQELGSA-N
XLogP2.95
TPSA130.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.68
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[(3-oxopiperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[(3-oxopiperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?
The IUPAC name of [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[(3-oxopiperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate (CID 121327202) is [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[(3-oxopiperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate.
What is the SMILES notation for [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[(3-oxopiperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?
The canonical SMILES for [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[(3-oxopiperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate is CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](NC(=O)N5CCNC(=O)C5)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1.
What is the InChIKey of [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[(3-oxopiperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?
The InChIKey is MWAPTCVMKSCECW-NXVAQELGSA-N. The full InChI is InChI=1S/C31H41N3O7/c1-17(35)40-26-25(18-4-7-24(37)39-16-18)30(3)11-9-21-22(31(30)27(26)41-31)6-5-19-14-20(8-10-29(19,21)2)33-28(38)34-13-12-32-23(36)15-34/h4,7,16,19-22,25-27H,5-6,8-15H2,1-3H3,(H,32,36)(H,33,38)/t19-,20+,21+,22-,25+,26-,27-,29+,30-,31-/m1/s1.
What are the key properties of [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[(3-oxopiperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?
[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[(3-oxopiperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate has a molecular weight of 567.68 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[(3-oxopiperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate is sourced from PubChem (CID 121327202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).