(18S,19R,22S,23S)-7-butan-2-yl-3,19,22,26-tetrahydroxy-15-methoxy-6-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,20,25-octaene-5,24-dione

C30H31NO8 — CID 5481858

IUPAC(18S,19R,22S,23S)-7-butan-2-yl-3,19,22,26-tetrahydroxy-15-methoxy-6-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,20,25-octaene-5,24-dione
SMILESCCC(C)c1cc2cc3c(c(O)c2c(=O)n1C)-c1c(O)c2c(c(OC)c1CC3)O[C@H]1[C@@H](C2=O)[C@@H](O)C=C[C@H]1O
InChIInChI=1S/C30H31NO8/c1-5-12(2)16-11-14-10-13-6-7-15-21(19(13)24(34)20(14)30(37)31(16)3)25(35)23-26(36)22-17(32)8-9-18(33)28(22)39-29(23)27(15)38-4/h8-12,17-18,22,28,32-35H,5-7H2,1-4H3/t12?,17-,18+,22+,28+/m0/s1
InChIKeyTYKMOHZJXOSHLY-UQTBBHHISA-N
MW533.58 g/mol
LogP3.09
Rot. Bonds3

About (18S,19R,22S,23S)-7-butan-2-yl-3,19,22,26-tetrahydroxy-15-methoxy-6-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,20,25-octaene-5,24-dione

(18S,19R,22S,23S)-7-butan-2-yl-3,19,22,26-tetrahydroxy-15-methoxy-6-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,20,25-octaene-5,24-dione (PubChem CID 5481858) has the molecular formula C30H31NO8 and a molecular weight of 533.58 g/mol. Its IUPAC name is (18S,19R,22S,23S)-7-butan-2-yl-3,19,22,26-tetrahydroxy-15-methoxy-6-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,20,25-octaene-5,24-dione.

Molecular Properties

Compound Name(18S,19R,22S,23S)-7-butan-2-yl-3,19,22,26-tetrahydroxy-15-methoxy-6-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,20,25-octaene-5,24-dione
PubChem CID5481858
Molecular FormulaC30H31NO8
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Name(18S,19R,22S,23S)-7-butan-2-yl-3,19,22,26-tetrahydroxy-15-methoxy-6-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,20,25-octaene-5,24-dione
SMILESCCC(C)c1cc2cc3c(c(O)c2c(=O)n1C)-c1c(O)c2c(c(OC)c1CC3)O[C@H]1[C@@H](C2=O)[C@@H](O)C=C[C@H]1O
InChIInChI=1S/C30H31NO8/c1-5-12(2)16-11-14-10-13-6-7-15-21(19(13)24(34)20(14)30(37)31(16)3)25(35)23-26(36)22-17(32)8-9-18(33)28(22)39-29(23)27(15)38-4/h8-12,17-18,22,28,32-35H,5-7H2,1-4H3/t12?,17-,18+,22+,28+/m0/s1
InChIKeyTYKMOHZJXOSHLY-UQTBBHHISA-N
XLogP3.09
TPSA138.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (18S,19R,22S,23S)-7-butan-2-yl-3,19,22,26-tetrahydroxy-15-methoxy-6-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,20,25-octaene-5,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18S,19R,22S,23S)-7-butan-2-yl-3,19,22,26-tetrahydroxy-15-methoxy-6-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,20,25-octaene-5,24-dione?
The IUPAC name of (18S,19R,22S,23S)-7-butan-2-yl-3,19,22,26-tetrahydroxy-15-methoxy-6-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,20,25-octaene-5,24-dione (CID 5481858) is (18S,19R,22S,23S)-7-butan-2-yl-3,19,22,26-tetrahydroxy-15-methoxy-6-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,20,25-octaene-5,24-dione.
What is the SMILES notation for (18S,19R,22S,23S)-7-butan-2-yl-3,19,22,26-tetrahydroxy-15-methoxy-6-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,20,25-octaene-5,24-dione?
The canonical SMILES for (18S,19R,22S,23S)-7-butan-2-yl-3,19,22,26-tetrahydroxy-15-methoxy-6-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,20,25-octaene-5,24-dione is CCC(C)c1cc2cc3c(c(O)c2c(=O)n1C)-c1c(O)c2c(c(OC)c1CC3)O[C@H]1[C@@H](C2=O)[C@@H](O)C=C[C@H]1O.
What is the InChIKey of (18S,19R,22S,23S)-7-butan-2-yl-3,19,22,26-tetrahydroxy-15-methoxy-6-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,20,25-octaene-5,24-dione?
The InChIKey is TYKMOHZJXOSHLY-UQTBBHHISA-N. The full InChI is InChI=1S/C30H31NO8/c1-5-12(2)16-11-14-10-13-6-7-15-21(19(13)24(34)20(14)30(37)31(16)3)25(35)23-26(36)22-17(32)8-9-18(33)28(22)39-29(23)27(15)38-4/h8-12,17-18,22,28,32-35H,5-7H2,1-4H3/t12?,17-,18+,22+,28+/m0/s1.
What are the key properties of (18S,19R,22S,23S)-7-butan-2-yl-3,19,22,26-tetrahydroxy-15-methoxy-6-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,20,25-octaene-5,24-dione?
(18S,19R,22S,23S)-7-butan-2-yl-3,19,22,26-tetrahydroxy-15-methoxy-6-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,20,25-octaene-5,24-dione has a molecular weight of 533.58 g/mol, XLogP of 3.09, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (18S,19R,22S,23S)-7-butan-2-yl-3,19,22,26-tetrahydroxy-15-methoxy-6-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,20,25-octaene-5,24-dione is sourced from PubChem (CID 5481858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).