S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20)-dien-11-yl]but-3-enyl] octanethioate

About S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20)-dien-11-yl]but-3-enyl] octanethioate

S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20)-dien-11-yl]but-3-enyl] octanethioate (PubChem CID 126571727) has the molecular formula C29H45N5O4S3 and a molecular weight of 623.91 g/mol. Its IUPAC name is S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20)-dien-11-yl]but-3-enyl] octanethioate.

Molecular Properties

Compound Name	S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20)-dien-11-yl]but-3-enyl] octanethioate
PubChem CID	126571727
Molecular Formula	C29H45N5O4S3
Molecular Weight	623.91 g/mol
Exact Mass	623.26
IUPAC Name	S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20)-dien-11-yl]but-3-enyl] octanethioate
SMILES	CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCC2NC(=CS2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)N1
InChI	InChI=1S/C29H45N5O4S3/c1-5-6-7-8-9-13-24(36)39-14-11-10-12-20-15-22(35)30-16-23-32-21(17-40-23)27-34-29(4,18-41-27)28(38)33-25(19(2)3)26(37)31-20/h10,12,17,19-20,23,25,32H,5-9,11,13-16,18H2,1-4H3,(H,30,35)(H,31,37)(H,33,38)/b12-10+/t20-,23?,25+,29+/m1/s1
InChIKey	AYCHEQKXSPXYTE-VIJCACNHSA-N
XLogP	4.11
TPSA	128.76 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.91
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20)-dien-11-yl]but-3-enyl] octanethioate?

The IUPAC name of S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20)-dien-11-yl]but-3-enyl] octanethioate (CID 126571727) is S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20)-dien-11-yl]but-3-enyl] octanethioate.

What is the SMILES notation for S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20)-dien-11-yl]but-3-enyl] octanethioate?

The canonical SMILES for S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20)-dien-11-yl]but-3-enyl] octanethioate is CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCC2NC(=CS2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)N1.

What is the InChIKey of S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20)-dien-11-yl]but-3-enyl] octanethioate?

The InChIKey is AYCHEQKXSPXYTE-VIJCACNHSA-N. The full InChI is InChI=1S/C29H45N5O4S3/c1-5-6-7-8-9-13-24(36)39-14-11-10-12-20-15-22(35)30-16-23-32-21(17-40-23)27-34-29(4,18-41-27)28(38)33-25(19(2)3)26(37)31-20/h10,12,17,19-20,23,25,32H,5-9,11,13-16,18H2,1-4H3,(H,30,35)(H,31,37)(H,33,38)/b12-10+/t20-,23?,25+,29+/m1/s1.

What are the key properties of S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20)-dien-11-yl]but-3-enyl] octanethioate?

S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20)-dien-11-yl]but-3-enyl] octanethioate has a molecular weight of 623.91 g/mol, XLogP of 4.11, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20)-dien-11-yl]but-3-enyl] octanethioate is sourced from PubChem (CID 126571727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).