(4S,8S)-19-methoxy-6-(3-methoxy-2,2-dimethylpropanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one

C23H31N5O6 — CID 131912913

IUPAC(4S,8S)-19-methoxy-6-(3-methoxy-2,2-dimethylpropanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
SMILESCOCC(C)(C)C(=O)N1C[C@@H]2NC(=O)c3ccc(OC)c(c3)OCCn3cc(nn3)CO[C@H]2C1
InChIInChI=1S/C23H31N5O6/c1-23(2,14-31-3)22(30)27-11-17-20(12-27)34-13-16-10-28(26-25-16)7-8-33-19-9-15(21(29)24-17)5-6-18(19)32-4/h5-6,9-10,17,20H,7-8,11-14H2,1-4H3,(H,24,29)/t17-,20-/m0/s1
InChIKeyYAEFLSJLOSAMAQ-PXNSSMCTSA-N
MW473.53 g/mol
LogP0.88
Rot. Bonds4

About (4S,8S)-19-methoxy-6-(3-methoxy-2,2-dimethylpropanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one

(4S,8S)-19-methoxy-6-(3-methoxy-2,2-dimethylpropanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one (PubChem CID 131912913) has the molecular formula C23H31N5O6 and a molecular weight of 473.53 g/mol. Its IUPAC name is (4S,8S)-19-methoxy-6-(3-methoxy-2,2-dimethylpropanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one.

Molecular Properties

Compound Name(4S,8S)-19-methoxy-6-(3-methoxy-2,2-dimethylpropanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
PubChem CID131912913
Molecular FormulaC23H31N5O6
Molecular Weight473.53 g/mol
Exact Mass473.23
IUPAC Name(4S,8S)-19-methoxy-6-(3-methoxy-2,2-dimethylpropanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
SMILESCOCC(C)(C)C(=O)N1C[C@@H]2NC(=O)c3ccc(OC)c(c3)OCCn3cc(nn3)CO[C@H]2C1
InChIInChI=1S/C23H31N5O6/c1-23(2,14-31-3)22(30)27-11-17-20(12-27)34-13-16-10-28(26-25-16)7-8-33-19-9-15(21(29)24-17)5-6-18(19)32-4/h5-6,9-10,17,20H,7-8,11-14H2,1-4H3,(H,24,29)/t17-,20-/m0/s1
InChIKeyYAEFLSJLOSAMAQ-PXNSSMCTSA-N
XLogP0.88
TPSA117.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4S,8S)-19-methoxy-6-(3-methoxy-2,2-dimethylpropanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8S)-19-methoxy-6-(3-methoxy-2,2-dimethylpropanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?
The IUPAC name of (4S,8S)-19-methoxy-6-(3-methoxy-2,2-dimethylpropanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one (CID 131912913) is (4S,8S)-19-methoxy-6-(3-methoxy-2,2-dimethylpropanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one.
What is the SMILES notation for (4S,8S)-19-methoxy-6-(3-methoxy-2,2-dimethylpropanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?
The canonical SMILES for (4S,8S)-19-methoxy-6-(3-methoxy-2,2-dimethylpropanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one is COCC(C)(C)C(=O)N1C[C@@H]2NC(=O)c3ccc(OC)c(c3)OCCn3cc(nn3)CO[C@H]2C1.
What is the InChIKey of (4S,8S)-19-methoxy-6-(3-methoxy-2,2-dimethylpropanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?
The InChIKey is YAEFLSJLOSAMAQ-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H31N5O6/c1-23(2,14-31-3)22(30)27-11-17-20(12-27)34-13-16-10-28(26-25-16)7-8-33-19-9-15(21(29)24-17)5-6-18(19)32-4/h5-6,9-10,17,20H,7-8,11-14H2,1-4H3,(H,24,29)/t17-,20-/m0/s1.
What are the key properties of (4S,8S)-19-methoxy-6-(3-methoxy-2,2-dimethylpropanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?
(4S,8S)-19-methoxy-6-(3-methoxy-2,2-dimethylpropanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one has a molecular weight of 473.53 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-19-methoxy-6-(3-methoxy-2,2-dimethylpropanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one is sourced from PubChem (CID 131912913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).