(1R,13S,15S,16R)-5,15-dihydroxy-21-methoxy-6,13,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),20-hexaene-17,19,22-trione

C25H24N2O8 — CID 58025094

IUPAC(1R,13S,15S,16R)-5,15-dihydroxy-21-methoxy-6,13,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),20-hexaene-17,19,22-trione
SMILESCOC1=C(C)C(=O)C2=C(C1=O)[C@@H]1C3=Cc4c(O)c(C)c5c(c4[C@H](C)N3[C@@H](O)[C@H](C2=O)N1C)OCO5
InChIInChI=1S/C25H24N2O8/c1-8-18(28)11-6-12-16-14-15(19(29)9(2)22(33-5)21(14)31)20(30)17(26(16)4)25(32)27(12)10(3)13(11)24-23(8)34-7-35-24/h6,10,16-17,25,28,32H,7H2,1-5H3/t10-,16-,17-,25-/m0/s1
InChIKeyOOPPDJNCACGWAF-JRDFTYHHSA-N
MW480.47 g/mol
LogP1.10
Rot. Bonds1

About (1R,13S,15S,16R)-5,15-dihydroxy-21-methoxy-6,13,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),20-hexaene-17,19,22-trione

(1R,13S,15S,16R)-5,15-dihydroxy-21-methoxy-6,13,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),20-hexaene-17,19,22-trione (PubChem CID 58025094) has the molecular formula C25H24N2O8 and a molecular weight of 480.47 g/mol. Its IUPAC name is (1R,13S,15S,16R)-5,15-dihydroxy-21-methoxy-6,13,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),20-hexaene-17,19,22-trione.

Molecular Properties

Compound Name(1R,13S,15S,16R)-5,15-dihydroxy-21-methoxy-6,13,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),20-hexaene-17,19,22-trione
PubChem CID58025094
Molecular FormulaC25H24N2O8
Molecular Weight480.47 g/mol
Exact Mass480.15
IUPAC Name(1R,13S,15S,16R)-5,15-dihydroxy-21-methoxy-6,13,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),20-hexaene-17,19,22-trione
SMILESCOC1=C(C)C(=O)C2=C(C1=O)[C@@H]1C3=Cc4c(O)c(C)c5c(c4[C@H](C)N3[C@@H](O)[C@H](C2=O)N1C)OCO5
InChIInChI=1S/C25H24N2O8/c1-8-18(28)11-6-12-16-14-15(19(29)9(2)22(33-5)21(14)31)20(30)17(26(16)4)25(32)27(12)10(3)13(11)24-23(8)34-7-35-24/h6,10,16-17,25,28,32H,7H2,1-5H3/t10-,16-,17-,25-/m0/s1
InChIKeyOOPPDJNCACGWAF-JRDFTYHHSA-N
XLogP1.10
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1R,13S,15S,16R)-5,15-dihydroxy-21-methoxy-6,13,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),20-hexaene-17,19,22-trione with MolForge

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Related Compounds

[(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-13-yl]methyl acetate
CID 173484392
[(1R,13R,15R,16R)-13-(butoxymethyl)-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-5-yl] acetate
CID 173484483
(1S,10R,13S)-10-(hydroxymethyl)-7,8,18-trimethoxy-5,6,17,21-tetramethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),17-hexaene-12,14,16,19-tetrone
CID 173484354
[(1S,13R,15R,16R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate
CID 173484357
[(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate
CID 58025098
(1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one
CID 11679056
[(1R,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-13-yl]methyl acetate
CID 89127933
(1S,10R,13R)-5,8,16,19-tetramethoxy-10,21-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4,6,8,15,17,19-heptaen-12-ol
CID 102471735
[(1R,12R,14R)-12-cyano-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),6,15,20,22-pentaen-22-yl] acetate;[(1R,12S,14R)-12-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),6,15,20,22-pentaen-22-yl] acetate
CID 159708442
N-[[(1R,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,14,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide
CID 24822548
(1R,3R,11S,12S,14S,26R)-5,12,22-trihydroxy-6-methoxy-7,21,26,30-tetramethyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-27-one
CID 58843789
[(1R,2R,12R,14R)-12-cyano-26-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,27-trioxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),6,15,20,22-pentaen-22-yl] acetate
CID 89039515

Frequently Asked Questions

What is the IUPAC name of (1R,13S,15S,16R)-5,15-dihydroxy-21-methoxy-6,13,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),20-hexaene-17,19,22-trione?
The IUPAC name of (1R,13S,15S,16R)-5,15-dihydroxy-21-methoxy-6,13,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),20-hexaene-17,19,22-trione (CID 58025094) is (1R,13S,15S,16R)-5,15-dihydroxy-21-methoxy-6,13,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),20-hexaene-17,19,22-trione.
What is the SMILES notation for (1R,13S,15S,16R)-5,15-dihydroxy-21-methoxy-6,13,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),20-hexaene-17,19,22-trione?
The canonical SMILES for (1R,13S,15S,16R)-5,15-dihydroxy-21-methoxy-6,13,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),20-hexaene-17,19,22-trione is COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1C3=Cc4c(O)c(C)c5c(c4[C@H](C)N3[C@@H](O)[C@H](C2=O)N1C)OCO5.
What is the InChIKey of (1R,13S,15S,16R)-5,15-dihydroxy-21-methoxy-6,13,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),20-hexaene-17,19,22-trione?
The InChIKey is OOPPDJNCACGWAF-JRDFTYHHSA-N. The full InChI is InChI=1S/C25H24N2O8/c1-8-18(28)11-6-12-16-14-15(19(29)9(2)22(33-5)21(14)31)20(30)17(26(16)4)25(32)27(12)10(3)13(11)24-23(8)34-7-35-24/h6,10,16-17,25,28,32H,7H2,1-5H3/t10-,16-,17-,25-/m0/s1.
What are the key properties of (1R,13S,15S,16R)-5,15-dihydroxy-21-methoxy-6,13,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),20-hexaene-17,19,22-trione?
(1R,13S,15S,16R)-5,15-dihydroxy-21-methoxy-6,13,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),20-hexaene-17,19,22-trione has a molecular weight of 480.47 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13S,15S,16R)-5,15-dihydroxy-21-methoxy-6,13,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),20-hexaene-17,19,22-trione is sourced from PubChem (CID 58025094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).