(10S,14S)-18-(2-methoxyethyl)-12-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione

C29H32N4O7S — CID 131921830

IUPAC(10S,14S)-18-(2-methoxyethyl)-12-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
SMILESCOCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(CSC)o3)C[C@@H]2OCc2cccc(c2)Oc2cncc(c2)C1=O
InChIInChI=1S/C29H32N4O7S/c1-37-9-8-32-16-27(34)31-24-14-33(29(36)25-7-6-22(40-25)18-41-2)15-26(24)38-17-19-4-3-5-21(10-19)39-23-11-20(28(32)35)12-30-13-23/h3-7,10-13,24,26H,8-9,14-18H2,1-2H3,(H,31,34)/t24-,26-/m0/s1
InChIKeyFZQLJKAOCSIDSS-AHWVRZQESA-N
MW580.66 g/mol
LogP2.96
Rot. Bonds6

About (10S,14S)-18-(2-methoxyethyl)-12-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione

(10S,14S)-18-(2-methoxyethyl)-12-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione (PubChem CID 131921830) has the molecular formula C29H32N4O7S and a molecular weight of 580.66 g/mol. Its IUPAC name is (10S,14S)-18-(2-methoxyethyl)-12-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione.

Molecular Properties

Compound Name(10S,14S)-18-(2-methoxyethyl)-12-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
PubChem CID131921830
Molecular FormulaC29H32N4O7S
Molecular Weight580.66 g/mol
Exact Mass580.20
IUPAC Name(10S,14S)-18-(2-methoxyethyl)-12-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
SMILESCOCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(CSC)o3)C[C@@H]2OCc2cccc(c2)Oc2cncc(c2)C1=O
InChIInChI=1S/C29H32N4O7S/c1-37-9-8-32-16-27(34)31-24-14-33(29(36)25-7-6-22(40-25)18-41-2)15-26(24)38-17-19-4-3-5-21(10-19)39-23-11-20(28(32)35)12-30-13-23/h3-7,10-13,24,26H,8-9,14-18H2,1-2H3,(H,31,34)/t24-,26-/m0/s1
InChIKeyFZQLJKAOCSIDSS-AHWVRZQESA-N
XLogP2.96
TPSA123.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (10S,14S)-18-(2-methoxyethyl)-12-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,14S)-18-(2-methoxyethyl)-12-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?
The IUPAC name of (10S,14S)-18-(2-methoxyethyl)-12-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione (CID 131921830) is (10S,14S)-18-(2-methoxyethyl)-12-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione.
What is the SMILES notation for (10S,14S)-18-(2-methoxyethyl)-12-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?
The canonical SMILES for (10S,14S)-18-(2-methoxyethyl)-12-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione is COCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(CSC)o3)C[C@@H]2OCc2cccc(c2)Oc2cncc(c2)C1=O.
What is the InChIKey of (10S,14S)-18-(2-methoxyethyl)-12-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?
The InChIKey is FZQLJKAOCSIDSS-AHWVRZQESA-N. The full InChI is InChI=1S/C29H32N4O7S/c1-37-9-8-32-16-27(34)31-24-14-33(29(36)25-7-6-22(40-25)18-41-2)15-26(24)38-17-19-4-3-5-21(10-19)39-23-11-20(28(32)35)12-30-13-23/h3-7,10-13,24,26H,8-9,14-18H2,1-2H3,(H,31,34)/t24-,26-/m0/s1.
What are the key properties of (10S,14S)-18-(2-methoxyethyl)-12-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?
(10S,14S)-18-(2-methoxyethyl)-12-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione has a molecular weight of 580.66 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14S)-18-(2-methoxyethyl)-12-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione is sourced from PubChem (CID 131921830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).