5-[17-hydroxy-8,20-dimethyl-32-(3-pentylphenyl)-10-oxa-25,26-dithia-15-azaheptacyclo[26.2.1.11,4.03,16.06,15.07,11.018,23]dotriaconta-11,22-dien-9-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one

C47H63NO6S2 — CID 163117104

IUPAC5-[17-hydroxy-8,20-dimethyl-32-(3-pentylphenyl)-10-oxa-25,26-dithia-15-azaheptacyclo[26.2.1.11,4.03,16.06,15.07,11.018,23]dotriaconta-11,22-dien-9-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
SMILESCCCCCc1cccc(C2C3CC4C5C(=CCCN4C4C(O)C6CC(C)CC=C6CSSCC6CCC2(C6)CC34)OC(=C2OC(=O)C(CO)=C2OC)C5C)c1
InChIInChI=1S/C47H63NO6S2/c1-5-6-7-10-29-11-8-12-31(20-29)40-34-21-37-39-28(3)43(45-44(52-4)36(24-49)46(51)54-45)53-38(39)13-9-18-48(37)41-35(34)23-47(40)17-16-30(22-47)25-55-56-26-32-15-14-27(2)19-33(32)42(41)50/h8,11-13,15,20,27-28,30,33-35,37,39-42,49-50H,5-7,9-10,14,16-19,21-26H2,1-4H3
InChIKeyAEUVQXWHNYHEBP-UHFFFAOYSA-N
MW802.16 g/mol
LogP9.33
Rot. Bonds7

About 5-[17-hydroxy-8,20-dimethyl-32-(3-pentylphenyl)-10-oxa-25,26-dithia-15-azaheptacyclo[26.2.1.11,4.03,16.06,15.07,11.018,23]dotriaconta-11,22-dien-9-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one

5-[17-hydroxy-8,20-dimethyl-32-(3-pentylphenyl)-10-oxa-25,26-dithia-15-azaheptacyclo[26.2.1.11,4.03,16.06,15.07,11.018,23]dotriaconta-11,22-dien-9-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one (PubChem CID 163117104) has the molecular formula C47H63NO6S2 and a molecular weight of 802.16 g/mol. Its IUPAC name is 5-[17-hydroxy-8,20-dimethyl-32-(3-pentylphenyl)-10-oxa-25,26-dithia-15-azaheptacyclo[26.2.1.11,4.03,16.06,15.07,11.018,23]dotriaconta-11,22-dien-9-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one.

Molecular Properties

Compound Name5-[17-hydroxy-8,20-dimethyl-32-(3-pentylphenyl)-10-oxa-25,26-dithia-15-azaheptacyclo[26.2.1.11,4.03,16.06,15.07,11.018,23]dotriaconta-11,22-dien-9-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
PubChem CID163117104
Molecular FormulaC47H63NO6S2
Molecular Weight802.16 g/mol
Exact Mass801.41
IUPAC Name5-[17-hydroxy-8,20-dimethyl-32-(3-pentylphenyl)-10-oxa-25,26-dithia-15-azaheptacyclo[26.2.1.11,4.03,16.06,15.07,11.018,23]dotriaconta-11,22-dien-9-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
SMILESCCCCCc1cccc(C2C3CC4C5C(=CCCN4C4C(O)C6CC(C)CC=C6CSSCC6CCC2(C6)CC34)OC(=C2OC(=O)C(CO)=C2OC)C5C)c1
InChIInChI=1S/C47H63NO6S2/c1-5-6-7-10-29-11-8-12-31(20-29)40-34-21-37-39-28(3)43(45-44(52-4)36(24-49)46(51)54-45)53-38(39)13-9-18-48(37)41-35(34)23-47(40)17-16-30(22-47)25-55-56-26-32-15-14-27(2)19-33(32)42(41)50/h8,11-13,15,20,27-28,30,33-35,37,39-42,49-50H,5-7,9-10,14,16-19,21-26H2,1-4H3
InChIKeyAEUVQXWHNYHEBP-UHFFFAOYSA-N
XLogP9.33
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.16
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[17-hydroxy-8,20-dimethyl-32-(3-pentylphenyl)-10-oxa-25,26-dithia-15-azaheptacyclo[26.2.1.11,4.03,16.06,15.07,11.018,23]dotriaconta-11,22-dien-9-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one?
The IUPAC name of 5-[17-hydroxy-8,20-dimethyl-32-(3-pentylphenyl)-10-oxa-25,26-dithia-15-azaheptacyclo[26.2.1.11,4.03,16.06,15.07,11.018,23]dotriaconta-11,22-dien-9-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one (CID 163117104) is 5-[17-hydroxy-8,20-dimethyl-32-(3-pentylphenyl)-10-oxa-25,26-dithia-15-azaheptacyclo[26.2.1.11,4.03,16.06,15.07,11.018,23]dotriaconta-11,22-dien-9-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one.
What is the SMILES notation for 5-[17-hydroxy-8,20-dimethyl-32-(3-pentylphenyl)-10-oxa-25,26-dithia-15-azaheptacyclo[26.2.1.11,4.03,16.06,15.07,11.018,23]dotriaconta-11,22-dien-9-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one?
The canonical SMILES for 5-[17-hydroxy-8,20-dimethyl-32-(3-pentylphenyl)-10-oxa-25,26-dithia-15-azaheptacyclo[26.2.1.11,4.03,16.06,15.07,11.018,23]dotriaconta-11,22-dien-9-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one is CCCCCc1cccc(C2C3CC4C5C(=CCCN4C4C(O)C6CC(C)CC=C6CSSCC6CCC2(C6)CC34)OC(=C2OC(=O)C(CO)=C2OC)C5C)c1.
What is the InChIKey of 5-[17-hydroxy-8,20-dimethyl-32-(3-pentylphenyl)-10-oxa-25,26-dithia-15-azaheptacyclo[26.2.1.11,4.03,16.06,15.07,11.018,23]dotriaconta-11,22-dien-9-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one?
The InChIKey is AEUVQXWHNYHEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63NO6S2/c1-5-6-7-10-29-11-8-12-31(20-29)40-34-21-37-39-28(3)43(45-44(52-4)36(24-49)46(51)54-45)53-38(39)13-9-18-48(37)41-35(34)23-47(40)17-16-30(22-47)25-55-56-26-32-15-14-27(2)19-33(32)42(41)50/h8,11-13,15,20,27-28,30,33-35,37,39-42,49-50H,5-7,9-10,14,16-19,21-26H2,1-4H3.
What are the key properties of 5-[17-hydroxy-8,20-dimethyl-32-(3-pentylphenyl)-10-oxa-25,26-dithia-15-azaheptacyclo[26.2.1.11,4.03,16.06,15.07,11.018,23]dotriaconta-11,22-dien-9-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one?
5-[17-hydroxy-8,20-dimethyl-32-(3-pentylphenyl)-10-oxa-25,26-dithia-15-azaheptacyclo[26.2.1.11,4.03,16.06,15.07,11.018,23]dotriaconta-11,22-dien-9-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one has a molecular weight of 802.16 g/mol, XLogP of 9.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[17-hydroxy-8,20-dimethyl-32-(3-pentylphenyl)-10-oxa-25,26-dithia-15-azaheptacyclo[26.2.1.11,4.03,16.06,15.07,11.018,23]dotriaconta-11,22-dien-9-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one is sourced from PubChem (CID 163117104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).