(5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione

C24H32N4O4S — CID 59179850

IUPAC(5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione
SMILESCCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C24H32N4O4S/c1-5-6-7-10-17-12-19(29)25-13-16-9-8-11-18(26-16)21-28-24(4,14-33-21)23(31)27-20(15(2)3)22(30)32-17/h7-11,15,17,20H,5-6,12-14H2,1-4H3,(H,25,29)(H,27,31)/b10-7+/t17-,20+,24+/m1/s1
InChIKeyPSWIGQVLQDOHJI-UANRCOHXSA-N
MW472.61 g/mol
LogP2.76
Rot. Bonds4

About (5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione

(5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione (PubChem CID 59179850) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is (5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione.

Molecular Properties

Compound Name(5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione
PubChem CID59179850
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Name(5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione
SMILESCCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C24H32N4O4S/c1-5-6-7-10-17-12-19(29)25-13-16-9-8-11-18(26-16)21-28-24(4,14-33-21)23(31)27-20(15(2)3)22(30)32-17/h7-11,15,17,20H,5-6,12-14H2,1-4H3,(H,25,29)(H,27,31)/b10-7+/t17-,20+,24+/m1/s1
InChIKeyPSWIGQVLQDOHJI-UANRCOHXSA-N
XLogP2.76
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione?
The IUPAC name of (5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione (CID 59179850) is (5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione.
What is the SMILES notation for (5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione?
The canonical SMILES for (5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione is CCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of (5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione?
The InChIKey is PSWIGQVLQDOHJI-UANRCOHXSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-5-6-7-10-17-12-19(29)25-13-16-9-8-11-18(26-16)21-28-24(4,14-33-21)23(31)27-20(15(2)3)22(30)32-17/h7-11,15,17,20H,5-6,12-14H2,1-4H3,(H,25,29)(H,27,31)/b10-7+/t17-,20+,24+/m1/s1.
What are the key properties of (5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione?
(5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione has a molecular weight of 472.61 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione is sourced from PubChem (CID 59179850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).