[(1S,13S,15R,18R)-15-[3-(3-hydroxybutanoyloxy)butanoyloxy]-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 3-hydroxybutanoate

C28H35NO10 — CID 102321549

IUPAC[(1S,13S,15R,18R)-15-[3-(3-hydroxybutanoyloxy)butanoyloxy]-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 3-hydroxybutanoate
SMILESCC(O)CC(=O)OC(C)CC(=O)O[C@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]2OC(=O)CC(C)O)[C@H]3C1)OCO5
InChIInChI=1S/C28H35NO10/c1-15(30)6-25(32)37-17(3)8-27(34)38-19-4-5-28-20-11-22-21(35-14-36-22)9-18(20)12-29(23(28)10-19)13-24(28)39-26(33)7-16(2)31/h4-5,9,11,15-17,19,23-24,30-31H,6-8,10,12-14H2,1-3H3/t15?,16?,17?,19-,23-,24-,28-/m0/s1
InChIKeyPVBNHTVZZRRBDT-PTLAZDKPSA-N
MW545.59 g/mol
LogP1.50
Rot. Bonds9

About [(1S,13S,15R,18R)-15-[3-(3-hydroxybutanoyloxy)butanoyloxy]-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 3-hydroxybutanoate

[(1S,13S,15R,18R)-15-[3-(3-hydroxybutanoyloxy)butanoyloxy]-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 3-hydroxybutanoate (PubChem CID 102321549) has the molecular formula C28H35NO10 and a molecular weight of 545.59 g/mol. Its IUPAC name is [(1S,13S,15R,18R)-15-[3-(3-hydroxybutanoyloxy)butanoyloxy]-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 3-hydroxybutanoate.

Molecular Properties

Compound Name[(1S,13S,15R,18R)-15-[3-(3-hydroxybutanoyloxy)butanoyloxy]-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 3-hydroxybutanoate
PubChem CID102321549
Molecular FormulaC28H35NO10
Molecular Weight545.59 g/mol
Exact Mass545.23
IUPAC Name[(1S,13S,15R,18R)-15-[3-(3-hydroxybutanoyloxy)butanoyloxy]-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 3-hydroxybutanoate
SMILESCC(O)CC(=O)OC(C)CC(=O)O[C@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]2OC(=O)CC(C)O)[C@H]3C1)OCO5
InChIInChI=1S/C28H35NO10/c1-15(30)6-25(32)37-17(3)8-27(34)38-19-4-5-28-20-11-22-21(35-14-36-22)9-18(20)12-29(23(28)10-19)13-24(28)39-26(33)7-16(2)31/h4-5,9,11,15-17,19,23-24,30-31H,6-8,10,12-14H2,1-3H3/t15?,16?,17?,19-,23-,24-,28-/m0/s1
InChIKeyPVBNHTVZZRRBDT-PTLAZDKPSA-N
XLogP1.50
TPSA141.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,13S,15R,18R)-15-[3-(3-hydroxybutanoyloxy)butanoyloxy]-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 3-hydroxybutanoate with MolForge

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Related Compounds

[(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate
CID 22213266
[(1R,13R,15S,18R)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] acetate
CID 162963526
6,8,16-trioxa-1-azahexacyclo[13.3.2.03,11.05,9.012,17.012,19]icosa-3,5(9),10,13-tetraene
CID 622832
(1S,13S,15S,18S,20S)-15-methoxy-5,7,19-trioxa-12-azahexacyclo[10.5.3.01,13.02,10.04,8.018,20]icosa-2,4(8),9,16-tetraene
CID 70686930
(1S,13R,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-one
CID 102125341
(1R,13S,15R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-one
CID 22295540
(1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol
CID 25052935
[(1S,13S,15S,18S)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-bromobenzoate
CID 70689004
[(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate
CID 102484899
(1S,13R,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-19-ol
CID 22210603
(13S,16S)-15-tert-butyl-12-[2-(4-methoxyphenyl)acetyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione
CID 132918066
[(1S,13S,16S,17R)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-yl] acetate
CID 52937386

Frequently Asked Questions

What is the IUPAC name of [(1S,13S,15R,18R)-15-[3-(3-hydroxybutanoyloxy)butanoyloxy]-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 3-hydroxybutanoate?
The IUPAC name of [(1S,13S,15R,18R)-15-[3-(3-hydroxybutanoyloxy)butanoyloxy]-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 3-hydroxybutanoate (CID 102321549) is [(1S,13S,15R,18R)-15-[3-(3-hydroxybutanoyloxy)butanoyloxy]-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 3-hydroxybutanoate.
What is the SMILES notation for [(1S,13S,15R,18R)-15-[3-(3-hydroxybutanoyloxy)butanoyloxy]-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 3-hydroxybutanoate?
The canonical SMILES for [(1S,13S,15R,18R)-15-[3-(3-hydroxybutanoyloxy)butanoyloxy]-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 3-hydroxybutanoate is CC(O)CC(=O)OC(C)CC(=O)O[C@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]2OC(=O)CC(C)O)[C@H]3C1)OCO5.
What is the InChIKey of [(1S,13S,15R,18R)-15-[3-(3-hydroxybutanoyloxy)butanoyloxy]-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 3-hydroxybutanoate?
The InChIKey is PVBNHTVZZRRBDT-PTLAZDKPSA-N. The full InChI is InChI=1S/C28H35NO10/c1-15(30)6-25(32)37-17(3)8-27(34)38-19-4-5-28-20-11-22-21(35-14-36-22)9-18(20)12-29(23(28)10-19)13-24(28)39-26(33)7-16(2)31/h4-5,9,11,15-17,19,23-24,30-31H,6-8,10,12-14H2,1-3H3/t15?,16?,17?,19-,23-,24-,28-/m0/s1.
What are the key properties of [(1S,13S,15R,18R)-15-[3-(3-hydroxybutanoyloxy)butanoyloxy]-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 3-hydroxybutanoate?
[(1S,13S,15R,18R)-15-[3-(3-hydroxybutanoyloxy)butanoyloxy]-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 3-hydroxybutanoate has a molecular weight of 545.59 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13S,15R,18R)-15-[3-(3-hydroxybutanoyloxy)butanoyloxy]-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 3-hydroxybutanoate is sourced from PubChem (CID 102321549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).