(10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione

C28H37N3O6 — CID 165424311

IUPAC(10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
SMILESCCN1CC(=O)N[C@H]2CCN(CCO)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O
InChIInChI=1S/C28H37N3O6/c1-3-31-18-27(33)29-23-11-12-30(13-14-32)17-26(23)36-19-21-5-4-6-22(15-21)37-25-16-20(8-10-28(31)34)7-9-24(25)35-2/h4-7,9,15-16,23,26,32H,3,8,10-14,17-19H2,1-2H3,(H,29,33)/t23-,26-/m0/s1
InChIKeyDLSGUVNAJZNCSN-OZXSUGGESA-N
MW511.62 g/mol
LogP2.35
Rot. Bonds4

About (10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione

(10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione (PubChem CID 165424311) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is (10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione.

Molecular Properties

Compound Name(10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
PubChem CID165424311
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Name(10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
SMILESCCN1CC(=O)N[C@H]2CCN(CCO)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O
InChIInChI=1S/C28H37N3O6/c1-3-31-18-27(33)29-23-11-12-30(13-14-32)17-26(23)36-19-21-5-4-6-22(15-21)37-25-16-20(8-10-28(31)34)7-9-24(25)35-2/h4-7,9,15-16,23,26,32H,3,8,10-14,17-19H2,1-2H3,(H,29,33)/t23-,26-/m0/s1
InChIKeyDLSGUVNAJZNCSN-OZXSUGGESA-N
XLogP2.35
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione with MolForge

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Related Compounds

(10S,15S)-19-ethyl-26-methoxy-12-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165420281
(10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165421955
(10S,15S)-19-ethyl-26-methoxy-12-(5-methylsulfonyl-2-pyridinyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165424000
(10S,15S)-19-ethyl-26-methoxy-12-[3-(4-oxoquinazolin-3-yl)propanoyl]-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165426770
(10S,15S)-19-ethyl-26-methoxy-12-[4-(tetrazol-1-ylmethyl)benzoyl]-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165423243
2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]acetic acid
CID 166613479
(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
CID 131924320
(10S,14S)-12-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-25-methoxy-18-(2-methoxyethyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
CID 131893280
(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
CID 131932747
(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(2-methylsulfanylbenzoyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
CID 131929503
(10S,15S)-25-methoxy-19-methyl-12-(3-methylbutanoyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 165423172
(10S,15S)-13-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-19-(3-hydroxypropyl)-24-methoxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131934603

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The IUPAC name of (10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione (CID 165424311) is (10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione.
What is the SMILES notation for (10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The canonical SMILES for (10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione is CCN1CC(=O)N[C@H]2CCN(CCO)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O.
What is the InChIKey of (10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The InChIKey is DLSGUVNAJZNCSN-OZXSUGGESA-N. The full InChI is InChI=1S/C28H37N3O6/c1-3-31-18-27(33)29-23-11-12-30(13-14-32)17-26(23)36-19-21-5-4-6-22(15-21)37-25-16-20(8-10-28(31)34)7-9-24(25)35-2/h4-7,9,15-16,23,26,32H,3,8,10-14,17-19H2,1-2H3,(H,29,33)/t23-,26-/m0/s1.
What are the key properties of (10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
(10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione has a molecular weight of 511.62 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione is sourced from PubChem (CID 165424311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).