1-O-[(1S,18S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

C28H37NO9 — CID 155468450

IUPAC1-O-[(1S,18S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
SMILESCOC(=O)CC(O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C2CCN3CCc4cc5c(cc4[C@H]1C23)OCO5
InChIInChI=1S/C28H37NO9/c1-27(2,32)8-5-9-28(33,14-21(30)34-3)26(31)38-25-22-18-13-20-19(36-15-37-20)12-16(18)6-10-29-11-7-17(23(22)29)24(25)35-4/h12-13,22-23,25,32-33H,5-11,14-15H2,1-4H3/t22-,23?,25-,28?/m0/s1
InChIKeyFSVIRVGKVUMOCW-NDAROFOTSA-N
MW531.60 g/mol
LogP2.19
Rot. Bonds9

About 1-O-[(1S,18S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

1-O-[(1S,18S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (PubChem CID 155468450) has the molecular formula C28H37NO9 and a molecular weight of 531.60 g/mol. Its IUPAC name is 1-O-[(1S,18S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate.

Molecular Properties

Compound Name1-O-[(1S,18S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
PubChem CID155468450
Molecular FormulaC28H37NO9
Molecular Weight531.60 g/mol
Exact Mass531.25
IUPAC Name1-O-[(1S,18S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
SMILESCOC(=O)CC(O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C2CCN3CCc4cc5c(cc4[C@H]1C23)OCO5
InChIInChI=1S/C28H37NO9/c1-27(2,32)8-5-9-28(33,14-21(30)34-3)26(31)38-25-22-18-13-20-19(36-15-37-20)12-16(18)6-10-29-11-7-17(23(22)29)24(25)35-4/h12-13,22-23,25,32-33H,5-11,14-15H2,1-4H3/t22-,23?,25-,28?/m0/s1
InChIKeyFSVIRVGKVUMOCW-NDAROFOTSA-N
XLogP2.19
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.60
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-O-[(1S,18S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate with MolForge

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Related Compounds

1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 5458297
1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 14368099
1-O-[(2S,3R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 138107280
[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] (2R)-2-(dimethylamino)-2-(dimethylcarbamoyl)pentanoate
CID 143906452
1-O-[(1S,18E,20S)-19-methoxy-5,7-dioxa-13-azatetracyclo[11.7.1.02,10.04,8]henicosa-2,4(8),9,18-tetraen-20-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 139355395
CID 160823737
CID 160823737
1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-(trideuteriomethyl) 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 58980698
(2S)-2,4-dihydroxy-2-methyl-4-oxobutanoate;methane;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 162217924
hydron;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate
CID 118343074
1-O-[9-[3-[2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]oxy-4-methoxy-9-oxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-8-yl]-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 85423562
1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 159101803
4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 159101802

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1S,18S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?
The IUPAC name of 1-O-[(1S,18S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (CID 155468450) is 1-O-[(1S,18S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate.
What is the SMILES notation for 1-O-[(1S,18S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?
The canonical SMILES for 1-O-[(1S,18S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate is COC(=O)CC(O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C2CCN3CCc4cc5c(cc4[C@H]1C23)OCO5.
What is the InChIKey of 1-O-[(1S,18S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?
The InChIKey is FSVIRVGKVUMOCW-NDAROFOTSA-N. The full InChI is InChI=1S/C28H37NO9/c1-27(2,32)8-5-9-28(33,14-21(30)34-3)26(31)38-25-22-18-13-20-19(36-15-37-20)12-16(18)6-10-29-11-7-17(23(22)29)24(25)35-4/h12-13,22-23,25,32-33H,5-11,14-15H2,1-4H3/t22-,23?,25-,28?/m0/s1.
What are the key properties of 1-O-[(1S,18S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?
1-O-[(1S,18S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate has a molecular weight of 531.60 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(1S,18S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate is sourced from PubChem (CID 155468450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).