(1S,6S,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-8,10,17,18-tetramethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-8,12-diene-3,7,22-trione

C30H37NO6 — CID 122201343

IUPAC(1S,6S,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-8,10,17,18-tetramethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-8,12-diene-3,7,22-trione
SMILESC/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)CC[C@H](O)C1=O
InChIInChI=1S/C30H37NO6/c1-17-9-8-12-21-27-29(4,37-27)19(3)25-22(16-20-10-6-5-7-11-20)31-28(35)30(21,25)36-24(33)14-13-23(32)26(34)18(2)15-17/h5-8,10-12,15,17,19,21-23,25,27,32H,9,13-14,16H2,1-4H3,(H,31,35)/b12-8+,18-15+/t17-,19-,21-,22-,23-,25-,27-,29+,30+/m0/s1
InChIKeyKXUADWPFUZOYLZ-PDFJPCBASA-N
MW507.63 g/mol
LogP3.30
Rot. Bonds2

About (1S,6S,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-8,10,17,18-tetramethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-8,12-diene-3,7,22-trione

(1S,6S,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-8,10,17,18-tetramethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-8,12-diene-3,7,22-trione (PubChem CID 122201343) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is (1S,6S,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-8,10,17,18-tetramethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-8,12-diene-3,7,22-trione.

Molecular Properties

Compound Name(1S,6S,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-8,10,17,18-tetramethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-8,12-diene-3,7,22-trione
PubChem CID122201343
Molecular FormulaC30H37NO6
Molecular Weight507.63 g/mol
Exact Mass507.26
IUPAC Name(1S,6S,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-8,10,17,18-tetramethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-8,12-diene-3,7,22-trione
SMILESC/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)CC[C@H](O)C1=O
InChIInChI=1S/C30H37NO6/c1-17-9-8-12-21-27-29(4,37-27)19(3)25-22(16-20-10-6-5-7-11-20)31-28(35)30(21,25)36-24(33)14-13-23(32)26(34)18(2)15-17/h5-8,10-12,15,17,19,21-23,25,27,32H,9,13-14,16H2,1-4H3,(H,31,35)/b12-8+,18-15+/t17-,19-,21-,22-,23-,25-,27-,29+,30+/m0/s1
InChIKeyKXUADWPFUZOYLZ-PDFJPCBASA-N
XLogP3.30
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,6S,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-8,10,17,18-tetramethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-8,12-diene-3,7,22-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-8,10,17,18-tetramethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-8,12-diene-3,7,22-trione?
The IUPAC name of (1S,6S,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-8,10,17,18-tetramethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-8,12-diene-3,7,22-trione (CID 122201343) is (1S,6S,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-8,10,17,18-tetramethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-8,12-diene-3,7,22-trione.
What is the SMILES notation for (1S,6S,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-8,10,17,18-tetramethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-8,12-diene-3,7,22-trione?
The canonical SMILES for (1S,6S,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-8,10,17,18-tetramethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-8,12-diene-3,7,22-trione is C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)CC[C@H](O)C1=O.
What is the InChIKey of (1S,6S,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-8,10,17,18-tetramethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-8,12-diene-3,7,22-trione?
The InChIKey is KXUADWPFUZOYLZ-PDFJPCBASA-N. The full InChI is InChI=1S/C30H37NO6/c1-17-9-8-12-21-27-29(4,37-27)19(3)25-22(16-20-10-6-5-7-11-20)31-28(35)30(21,25)36-24(33)14-13-23(32)26(34)18(2)15-17/h5-8,10-12,15,17,19,21-23,25,27,32H,9,13-14,16H2,1-4H3,(H,31,35)/b12-8+,18-15+/t17-,19-,21-,22-,23-,25-,27-,29+,30+/m0/s1.
What are the key properties of (1S,6S,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-8,10,17,18-tetramethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-8,12-diene-3,7,22-trione?
(1S,6S,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-8,10,17,18-tetramethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-8,12-diene-3,7,22-trione has a molecular weight of 507.63 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-8,10,17,18-tetramethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-8,12-diene-3,7,22-trione is sourced from PubChem (CID 122201343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).