(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

C33H37N3O6S — CID 131921837

IUPAC(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
SMILESCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(SCCO)cc3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O
InChIInChI=1S/C33H37N3O6S/c1-2-35-21-31(38)34-29-20-36(33(40)25-9-11-28(12-10-25)43-16-15-37)14-13-30(29)41-22-24-6-4-8-27(18-24)42-26-7-3-5-23(17-26)19-32(35)39/h3-12,17-18,29-30,37H,2,13-16,19-22H2,1H3,(H,34,38)/t29-,30-/m0/s1
InChIKeyHDLIMUJZRYXJFS-KYJUHHDHSA-N
MW603.74 g/mol
LogP3.88
Rot. Bonds5

About (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

(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 (PubChem CID 131921837) has the molecular formula C33H37N3O6S and a molecular weight of 603.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131921837
Molecular FormulaC33H37N3O6S
Molecular Weight603.74 g/mol
Exact Mass603.24
IUPAC Name(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
SMILESCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(SCCO)cc3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O
InChIInChI=1S/C33H37N3O6S/c1-2-35-21-31(38)34-29-20-36(33(40)25-9-11-28(12-10-25)43-16-15-37)14-13-30(29)41-22-24-6-4-8-27(18-24)42-26-7-3-5-23(17-26)19-32(35)39/h3-12,17-18,29-30,37H,2,13-16,19-22H2,1H3,(H,34,38)/t29-,30-/m0/s1
InChIKeyHDLIMUJZRYXJFS-KYJUHHDHSA-N
XLogP3.88
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.74
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(10S,15S)-19-ethyl-13-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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 131922156
(10S,15S)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-19-ethyl-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 131928187
(10S,15S)-19-ethyl-13-(4-fluorobenzoyl)-23-propan-2-yloxy-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 131912937
(10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-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 131948588
(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
(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)-13-[3-[(dimethylamino)methyl]benzoyl]-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 131892772
(10S,15S)-19-ethyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-23-propan-2-yloxy-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 131895143
(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)-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
2,3-dimethyl-5-[(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]benzenesulfonamide
CID 131914333
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(SCCO)cc3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O.
What is the InChIKey of (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?
The InChIKey is HDLIMUJZRYXJFS-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H37N3O6S/c1-2-35-21-31(38)34-29-20-36(33(40)25-9-11-28(12-10-25)43-16-15-37)14-13-30(29)41-22-24-6-4-8-27(18-24)42-26-7-3-5-23(17-26)19-32(35)39/h3-12,17-18,29-30,37H,2,13-16,19-22H2,1H3,(H,34,38)/t29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 603.74 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131921837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).