(Z)-6-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]hex-4-enal

C23H30N4O5S2 — CID 89096001

IUPAC(Z)-6-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]hex-4-enal
SMILESCC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)CC(C/C=C\CCC=O)OC1=O
InChIInChI=1S/C23H30N4O5S2/c1-14(2)19-21(30)32-15(8-6-4-5-7-9-28)10-17(29)24-11-18-25-16(12-33-18)20-27-23(3,13-34-20)22(31)26-19/h4,6,9,12,14-15,19H,5,7-8,10-11,13H2,1-3H3,(H,24,29)(H,26,31)/b6-4-/t15?,19-,23-/m0/s1
InChIKeyVOKGPSUVSGQNQX-ARXAVJORSA-N
MW506.65 g/mol
LogP2.39
Rot. Bonds6

About (Z)-6-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]hex-4-enal

(Z)-6-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]hex-4-enal (PubChem CID 89096001) has the molecular formula C23H30N4O5S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is (Z)-6-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]hex-4-enal.

Molecular Properties

Compound Name(Z)-6-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]hex-4-enal
PubChem CID89096001
Molecular FormulaC23H30N4O5S2
Molecular Weight506.65 g/mol
Exact Mass506.17
IUPAC Name(Z)-6-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]hex-4-enal
SMILESCC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)CC(C/C=C\CCC=O)OC1=O
InChIInChI=1S/C23H30N4O5S2/c1-14(2)19-21(30)32-15(8-6-4-5-7-9-28)10-17(29)24-11-18-25-16(12-33-18)20-27-23(3,13-34-20)22(31)26-19/h4,6,9,12,14-15,19H,5,7-8,10-11,13H2,1-3H3,(H,24,29)(H,26,31)/b6-4-/t15?,19-,23-/m0/s1
InChIKeyVOKGPSUVSGQNQX-ARXAVJORSA-N
XLogP2.39
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-6-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]hex-4-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]hex-4-enal?
The IUPAC name of (Z)-6-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]hex-4-enal (CID 89096001) is (Z)-6-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]hex-4-enal.
What is the SMILES notation for (Z)-6-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]hex-4-enal?
The canonical SMILES for (Z)-6-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]hex-4-enal is CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)CC(C/C=C\CCC=O)OC1=O.
What is the InChIKey of (Z)-6-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]hex-4-enal?
The InChIKey is VOKGPSUVSGQNQX-ARXAVJORSA-N. The full InChI is InChI=1S/C23H30N4O5S2/c1-14(2)19-21(30)32-15(8-6-4-5-7-9-28)10-17(29)24-11-18-25-16(12-33-18)20-27-23(3,13-34-20)22(31)26-19/h4,6,9,12,14-15,19H,5,7-8,10-11,13H2,1-3H3,(H,24,29)(H,26,31)/b6-4-/t15?,19-,23-/m0/s1.
What are the key properties of (Z)-6-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]hex-4-enal?
(Z)-6-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]hex-4-enal has a molecular weight of 506.65 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]hex-4-enal is sourced from PubChem (CID 89096001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).