(10S,15S)-13-(3-hydroxypropanoyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione

C29H37N3O7 — CID 131894992

IUPAC(10S,15S)-13-(3-hydroxypropanoyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
SMILESO=C1CN(CCCO)C(=O)CCc2ccc(cc2)Oc2cccc(c2)CO[C@H]2CCN(C(=O)CCO)C[C@@H]2N1
InChIInChI=1S/C29H37N3O7/c33-15-2-13-31-19-27(35)30-25-18-32(29(37)12-16-34)14-11-26(25)38-20-22-3-1-4-24(17-22)39-23-8-5-21(6-9-23)7-10-28(31)36/h1,3-6,8-9,17,25-26,33-34H,2,7,10-16,18-20H2,(H,30,35)/t25-,26-/m0/s1
InChIKeyAGQCOSIUIIOMDQ-UIOOFZCWSA-N
MW539.63 g/mol
LogP1.62
Rot. Bonds5

About (10S,15S)-13-(3-hydroxypropanoyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione

(10S,15S)-13-(3-hydroxypropanoyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione (PubChem CID 131894992) has the molecular formula C29H37N3O7 and a molecular weight of 539.63 g/mol. Its IUPAC name is (10S,15S)-13-(3-hydroxypropanoyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione.

Molecular Properties

Compound Name(10S,15S)-13-(3-hydroxypropanoyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
PubChem CID131894992
Molecular FormulaC29H37N3O7
Molecular Weight539.63 g/mol
Exact Mass539.26
IUPAC Name(10S,15S)-13-(3-hydroxypropanoyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
SMILESO=C1CN(CCCO)C(=O)CCc2ccc(cc2)Oc2cccc(c2)CO[C@H]2CCN(C(=O)CCO)C[C@@H]2N1
InChIInChI=1S/C29H37N3O7/c33-15-2-13-31-19-27(35)30-25-18-32(29(37)12-16-34)14-11-26(25)38-20-22-3-1-4-24(17-22)39-23-8-5-21(6-9-23)7-10-28(31)36/h1,3-6,8-9,17,25-26,33-34H,2,7,10-16,18-20H2,(H,30,35)/t25-,26-/m0/s1
InChIKeyAGQCOSIUIIOMDQ-UIOOFZCWSA-N
XLogP1.62
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (10S,15S)-13-(3-hydroxypropanoyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione with MolForge

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Related Compounds

(10S,15S)-13-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131933069
(10S,15S)-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131945146
(10R,15S)-13-(3-ethoxypropanoyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131922232
(10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131904125
(10R,15S)-19-methyl-13-(3-pyridin-3-ylpropanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131939821
(10R,15S)-13-(2-cyclobutylacetyl)-25-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131910472
(10R,15S)-13-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131896169
(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131950255
(10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131910050
N,N-dimethyl-4-[(10R,15S)-19-methyl-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-13-carbonyl]piperidine-1-carboxamide
CID 131945088
(10S,15S)-19-ethyl-13-[4-(2-hydroxyethylsulfanyl)benzoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione
CID 131921837
(10R,15S)-13-(1,3-dimethylpyrazole-4-carbonyl)-25-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131898670

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-13-(3-hydroxypropanoyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?
The IUPAC name of (10S,15S)-13-(3-hydroxypropanoyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione (CID 131894992) is (10S,15S)-13-(3-hydroxypropanoyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione.
What is the SMILES notation for (10S,15S)-13-(3-hydroxypropanoyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?
The canonical SMILES for (10S,15S)-13-(3-hydroxypropanoyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione is O=C1CN(CCCO)C(=O)CCc2ccc(cc2)Oc2cccc(c2)CO[C@H]2CCN(C(=O)CCO)C[C@@H]2N1.
What is the InChIKey of (10S,15S)-13-(3-hydroxypropanoyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?
The InChIKey is AGQCOSIUIIOMDQ-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H37N3O7/c33-15-2-13-31-19-27(35)30-25-18-32(29(37)12-16-34)14-11-26(25)38-20-22-3-1-4-24(17-22)39-23-8-5-21(6-9-23)7-10-28(31)36/h1,3-6,8-9,17,25-26,33-34H,2,7,10-16,18-20H2,(H,30,35)/t25-,26-/m0/s1.
What are the key properties of (10S,15S)-13-(3-hydroxypropanoyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?
(10S,15S)-13-(3-hydroxypropanoyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione has a molecular weight of 539.63 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-13-(3-hydroxypropanoyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione is sourced from PubChem (CID 131894992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).