(15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17,18-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one

C46H50N2O6 — CID 139091601

IUPAC(15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17,18-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one
SMILESCO[C@@H](C)C12c3ccccc3C(c3ccccc31)[C@H]1[C@@H]2C(=O)N(C)[C@@]1(C)O.CO[C@@H](C)C12c3ccccc3C(c3ccccc31)[C@H]1[C@@H]2C(=O)N(C)[C@@]1(C)O
InChIInChI=1S/2C23H25NO3/c2*1-13(27-4)23-16-11-7-5-9-14(16)18(15-10-6-8-12-17(15)23)19-20(23)21(25)24(3)22(19,2)26/h2*5-13,18-20,26H,1-4H3/t2*13-,18?,19-,20+,22-,23?/m00/s1
InChIKeyXTYKCSZXPUKZMT-JALYVYCGSA-N
MW726.91 g/mol
LogP5.76
Rot. Bonds4

About (15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17,18-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one

(15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17,18-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one (PubChem CID 139091601) has the molecular formula C46H50N2O6 and a molecular weight of 726.91 g/mol. Its IUPAC name is (15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17,18-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one.

Molecular Properties

Compound Name(15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17,18-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one
PubChem CID139091601
Molecular FormulaC46H50N2O6
Molecular Weight726.91 g/mol
Exact Mass726.37
IUPAC Name(15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17,18-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one
SMILESCO[C@@H](C)C12c3ccccc3C(c3ccccc31)[C@H]1[C@@H]2C(=O)N(C)[C@@]1(C)O.CO[C@@H](C)C12c3ccccc3C(c3ccccc31)[C@H]1[C@@H]2C(=O)N(C)[C@@]1(C)O
InChIInChI=1S/2C23H25NO3/c2*1-13(27-4)23-16-11-7-5-9-14(16)18(15-10-6-8-12-17(15)23)19-20(23)21(25)24(3)22(19,2)26/h2*5-13,18-20,26H,1-4H3/t2*13-,18?,19-,20+,22-,23?/m00/s1
InChIKeyXTYKCSZXPUKZMT-JALYVYCGSA-N
XLogP5.76
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.91
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17,18-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17,18-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one?
The IUPAC name of (15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17,18-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one (CID 139091601) is (15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17,18-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one.
What is the SMILES notation for (15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17,18-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one?
The canonical SMILES for (15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17,18-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one is CO[C@@H](C)C12c3ccccc3C(c3ccccc31)[C@H]1[C@@H]2C(=O)N(C)[C@@]1(C)O.CO[C@@H](C)C12c3ccccc3C(c3ccccc31)[C@H]1[C@@H]2C(=O)N(C)[C@@]1(C)O.
What is the InChIKey of (15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17,18-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one?
The InChIKey is XTYKCSZXPUKZMT-JALYVYCGSA-N. The full InChI is InChI=1S/2C23H25NO3/c2*1-13(27-4)23-16-11-7-5-9-14(16)18(15-10-6-8-12-17(15)23)19-20(23)21(25)24(3)22(19,2)26/h2*5-13,18-20,26H,1-4H3/t2*13-,18?,19-,20+,22-,23?/m00/s1.
What are the key properties of (15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17,18-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one?
(15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17,18-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one has a molecular weight of 726.91 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17,18-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one is sourced from PubChem (CID 139091601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).