(18S)-23-hydroxy-10-methoxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5,16-trione

C34H25N3O6 — CID 70346877

IUPAC(18S)-23-hydroxy-10-methoxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5,16-trione
SMILESCOc1ccc(CN2C(=O)c3c(c4c5cc(O)ccc5n5c4c4c3c3cc(OC)ccc3n4C3C[C@H]5CC3=O)C2=O)cc1
InChIInChI=1S/C34H25N3O6/c1-42-19-6-3-16(4-7-19)15-35-33(40)29-27-21-13-18(38)5-9-23(21)36-17-11-25(26(39)12-17)37-24-10-8-20(43-2)14-22(24)28(30(29)34(35)41)32(37)31(27)36/h3-10,13-14,17,25,38H,11-12,15H2,1-2H3/t17-,25?/m0/s1
InChIKeyDYBROWBEGKHNGQ-LFUZPPSTSA-N
MW571.59 g/mol
LogP5.88
Rot. Bonds4

About (18S)-23-hydroxy-10-methoxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5,16-trione

(18S)-23-hydroxy-10-methoxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5,16-trione (PubChem CID 70346877) has the molecular formula C34H25N3O6 and a molecular weight of 571.59 g/mol. Its IUPAC name is (18S)-23-hydroxy-10-methoxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5,16-trione.

Molecular Properties

Compound Name(18S)-23-hydroxy-10-methoxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5,16-trione
PubChem CID70346877
Molecular FormulaC34H25N3O6
Molecular Weight571.59 g/mol
Exact Mass571.17
IUPAC Name(18S)-23-hydroxy-10-methoxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5,16-trione
SMILESCOc1ccc(CN2C(=O)c3c(c4c5cc(O)ccc5n5c4c4c3c3cc(OC)ccc3n4C3C[C@H]5CC3=O)C2=O)cc1
InChIInChI=1S/C34H25N3O6/c1-42-19-6-3-16(4-7-19)15-35-33(40)29-27-21-13-18(38)5-9-23(21)36-17-11-25(26(39)12-17)37-24-10-8-20(43-2)14-22(24)28(30(29)34(35)41)32(37)31(27)36/h3-10,13-14,17,25,38H,11-12,15H2,1-2H3/t17-,25?/m0/s1
InChIKeyDYBROWBEGKHNGQ-LFUZPPSTSA-N
XLogP5.88
TPSA103.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.59
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (18S)-23-hydroxy-10-methoxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18S)-23-hydroxy-10-methoxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5,16-trione?
The IUPAC name of (18S)-23-hydroxy-10-methoxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5,16-trione (CID 70346877) is (18S)-23-hydroxy-10-methoxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5,16-trione.
What is the SMILES notation for (18S)-23-hydroxy-10-methoxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5,16-trione?
The canonical SMILES for (18S)-23-hydroxy-10-methoxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5,16-trione is COc1ccc(CN2C(=O)c3c(c4c5cc(O)ccc5n5c4c4c3c3cc(OC)ccc3n4C3C[C@H]5CC3=O)C2=O)cc1.
What is the InChIKey of (18S)-23-hydroxy-10-methoxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5,16-trione?
The InChIKey is DYBROWBEGKHNGQ-LFUZPPSTSA-N. The full InChI is InChI=1S/C34H25N3O6/c1-42-19-6-3-16(4-7-19)15-35-33(40)29-27-21-13-18(38)5-9-23(21)36-17-11-25(26(39)12-17)37-24-10-8-20(43-2)14-22(24)28(30(29)34(35)41)32(37)31(27)36/h3-10,13-14,17,25,38H,11-12,15H2,1-2H3/t17-,25?/m0/s1.
What are the key properties of (18S)-23-hydroxy-10-methoxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5,16-trione?
(18S)-23-hydroxy-10-methoxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5,16-trione has a molecular weight of 571.59 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-23-hydroxy-10-methoxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5,16-trione is sourced from PubChem (CID 70346877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).