5-[17-hydroxy-8-(hydroxymethyl)-20-methyl-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

C47H63NO7S2 — CID 163151742

IUPAC5-[17-hydroxy-8-(hydroxymethyl)-20-methyl-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)C5CO)c1
InChIInChI=1S/C47H63NO7S2/c1-4-5-6-9-28-10-7-11-30(19-28)40-33-20-37-39-35(23-49)44(45-43(53-3)36(24-50)46(52)55-45)54-38(39)12-8-17-48(37)41-34(33)22-47(40)16-15-29(21-47)25-56-57-26-31-14-13-27(2)18-32(31)42(41)51/h7,10-12,14,19,27,29,32-35,37,39-42,49-51H,4-6,8-9,13,15-18,20-26H2,1-3H3
InChIKeyNPCTYBWFEWOHRC-UHFFFAOYSA-N
MW818.15 g/mol
LogP8.30
Rot. Bonds8

About 5-[17-hydroxy-8-(hydroxymethyl)-20-methyl-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-(hydroxymethyl)-20-methyl-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 163151742) has the molecular formula C47H63NO7S2 and a molecular weight of 818.15 g/mol. Its IUPAC name is 5-[17-hydroxy-8-(hydroxymethyl)-20-methyl-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-(hydroxymethyl)-20-methyl-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 CID163151742
Molecular FormulaC47H63NO7S2
Molecular Weight818.15 g/mol
Exact Mass817.40
IUPAC Name5-[17-hydroxy-8-(hydroxymethyl)-20-methyl-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)C5CO)c1
InChIInChI=1S/C47H63NO7S2/c1-4-5-6-9-28-10-7-11-30(19-28)40-33-20-37-39-35(23-49)44(45-43(53-3)36(24-50)46(52)55-45)54-38(39)12-8-17-48(37)41-34(33)22-47(40)16-15-29(21-47)25-56-57-26-31-14-13-27(2)18-32(31)42(41)51/h7,10-12,14,19,27,29,32-35,37,39-42,49-51H,4-6,8-9,13,15-18,20-26H2,1-3H3
InChIKeyNPCTYBWFEWOHRC-UHFFFAOYSA-N
XLogP8.30
TPSA108.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.15
LogP ≤ 58.30
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[17-hydroxy-8-(hydroxymethyl)-20-methyl-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-(hydroxymethyl)-20-methyl-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 163151742) is 5-[17-hydroxy-8-(hydroxymethyl)-20-methyl-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-(hydroxymethyl)-20-methyl-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-(hydroxymethyl)-20-methyl-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)C5CO)c1.
What is the InChIKey of 5-[17-hydroxy-8-(hydroxymethyl)-20-methyl-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 NPCTYBWFEWOHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63NO7S2/c1-4-5-6-9-28-10-7-11-30(19-28)40-33-20-37-39-35(23-49)44(45-43(53-3)36(24-50)46(52)55-45)54-38(39)12-8-17-48(37)41-34(33)22-47(40)16-15-29(21-47)25-56-57-26-31-14-13-27(2)18-32(31)42(41)51/h7,10-12,14,19,27,29,32-35,37,39-42,49-51H,4-6,8-9,13,15-18,20-26H2,1-3H3.
What are the key properties of 5-[17-hydroxy-8-(hydroxymethyl)-20-methyl-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-(hydroxymethyl)-20-methyl-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 818.15 g/mol, XLogP of 8.30, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[17-hydroxy-8-(hydroxymethyl)-20-methyl-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 163151742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).