[(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate

C26H28N2O8S2 — CID 25220878

IUPAC[(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1C=C2C[C@@]34SS[C@]5(CC6=C[C@H](OC(C)=O)[C@@H]7O[C@@H]7[C@H]6N5C3=O)C(=O)N4[C@@H]2[C@H]2O[C@H]21
InChIInChI=1S/C26H28N2O8S2/c1-3-4-5-6-16(30)34-15-8-13-10-26-24(32)27-17-12(7-14(33-11(2)29)19-21(17)35-19)9-25(27,37-38-26)23(31)28(26)18(13)22-20(15)36-22/h7-8,14-15,17-22H,3-6,9-10H2,1-2H3/t14-,15-,17-,18-,19-,20-,21+,22+,25+,26+/m0/s1
InChIKeyRKEDAZXFFYMOPX-KGXXLAPYSA-N
MW560.65 g/mol
LogP1.83
Rot. Bonds6

About [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate

[(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate (PubChem CID 25220878) has the molecular formula C26H28N2O8S2 and a molecular weight of 560.65 g/mol. Its IUPAC name is [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate.

Molecular Properties

Compound Name[(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate
PubChem CID25220878
Molecular FormulaC26H28N2O8S2
Molecular Weight560.65 g/mol
Exact Mass560.13
IUPAC Name[(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1C=C2C[C@@]34SS[C@]5(CC6=C[C@H](OC(C)=O)[C@@H]7O[C@@H]7[C@H]6N5C3=O)C(=O)N4[C@@H]2[C@H]2O[C@H]21
InChIInChI=1S/C26H28N2O8S2/c1-3-4-5-6-16(30)34-15-8-13-10-26-24(32)27-17-12(7-14(33-11(2)29)19-21(17)35-19)9-25(27,37-38-26)23(31)28(26)18(13)22-20(15)36-22/h7-8,14-15,17-22H,3-6,9-10H2,1-2H3/t14-,15-,17-,18-,19-,20-,21+,22+,25+,26+/m0/s1
InChIKeyRKEDAZXFFYMOPX-KGXXLAPYSA-N
XLogP1.83
TPSA118.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate?
The IUPAC name of [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate (CID 25220878) is [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate.
What is the SMILES notation for [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate?
The canonical SMILES for [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate is CCCCCC(=O)O[C@H]1C=C2C[C@@]34SS[C@]5(CC6=C[C@H](OC(C)=O)[C@@H]7O[C@@H]7[C@H]6N5C3=O)C(=O)N4[C@@H]2[C@H]2O[C@H]21.
What is the InChIKey of [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate?
The InChIKey is RKEDAZXFFYMOPX-KGXXLAPYSA-N. The full InChI is InChI=1S/C26H28N2O8S2/c1-3-4-5-6-16(30)34-15-8-13-10-26-24(32)27-17-12(7-14(33-11(2)29)19-21(17)35-19)9-25(27,37-38-26)23(31)28(26)18(13)22-20(15)36-22/h7-8,14-15,17-22H,3-6,9-10H2,1-2H3/t14-,15-,17-,18-,19-,20-,21+,22+,25+,26+/m0/s1.
What are the key properties of [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate?
[(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate has a molecular weight of 560.65 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate is sourced from PubChem (CID 25220878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).