(5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-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)-triene-6,9,13-trione

C22H30N4O4S2 — CID 58275943

IUPAC(5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-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)-triene-6,9,13-trione
SMILESCCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C22H30N4O4S2/c1-5-6-7-8-14-9-16(27)23-10-17-24-15(11-31-17)19-26-22(4,12-32-19)21(29)25-18(13(2)3)20(28)30-14/h7-8,11,13-14,18H,5-6,9-10,12H2,1-4H3,(H,23,27)(H,25,29)/b8-7+/t14-,18+,22+/m1/s1
InChIKeyLNGHOXPZQNUOSZ-XWIPTIPASA-N
MW478.64 g/mol
LogP2.82
Rot. Bonds4

About (5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-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)-triene-6,9,13-trione

(5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-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)-triene-6,9,13-trione (PubChem CID 58275943) has the molecular formula C22H30N4O4S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is (5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-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)-triene-6,9,13-trione.

Molecular Properties

Compound Name(5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
PubChem CID58275943
Molecular FormulaC22H30N4O4S2
Molecular Weight478.64 g/mol
Exact Mass478.17
IUPAC Name(5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-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)-triene-6,9,13-trione
SMILESCCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C22H30N4O4S2/c1-5-6-7-8-14-9-16(27)23-10-17-24-15(11-31-17)19-26-22(4,12-32-19)21(29)25-18(13(2)3)20(28)30-14/h7-8,11,13-14,18H,5-6,9-10,12H2,1-4H3,(H,23,27)(H,25,29)/b8-7+/t14-,18+,22+/m1/s1
InChIKeyLNGHOXPZQNUOSZ-XWIPTIPASA-N
XLogP2.82
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
The IUPAC name of (5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (CID 58275943) is (5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-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)-triene-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-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
The canonical SMILES for (5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is CCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)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-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
The InChIKey is LNGHOXPZQNUOSZ-XWIPTIPASA-N. The full InChI is InChI=1S/C22H30N4O4S2/c1-5-6-7-8-14-9-16(27)23-10-17-24-15(11-31-17)19-26-22(4,12-32-19)21(29)25-18(13(2)3)20(28)30-14/h7-8,11,13-14,18H,5-6,9-10,12H2,1-4H3,(H,23,27)(H,25,29)/b8-7+/t14-,18+,22+/m1/s1.
What are the key properties of (5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
(5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-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)-triene-6,9,13-trione has a molecular weight of 478.64 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is sourced from PubChem (CID 58275943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).