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

C25H27NO3 — CID 46945498

IUPAC(15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17-methyl-18-prop-2-enyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one
SMILESC=CC[C@]1(O)[C@H]2C3c4ccccc4C([C@H](C)OC)(c4ccccc43)[C@H]2C(=O)N1C
InChIInChI=1S/C25H27NO3/c1-5-14-24(28)21-20-16-10-6-8-12-18(16)25(15(2)29-4,22(21)23(27)26(24)3)19-13-9-7-11-17(19)20/h5-13,15,20-22,28H,1,14H2,2-4H3/t15-,20?,21-,22+,24-,25?/m0/s1
InChIKeyUPZBEKLNCJQAHV-QSXUERQRSA-N
MW389.50 g/mol
LogP3.44
Rot. Bonds4

About (15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17-methyl-18-prop-2-enyl-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-methyl-18-prop-2-enyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one (PubChem CID 46945498) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17-methyl-18-prop-2-enyl-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-methyl-18-prop-2-enyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one
PubChem CID46945498
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name(15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17-methyl-18-prop-2-enyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one
SMILESC=CC[C@]1(O)[C@H]2C3c4ccccc4C([C@H](C)OC)(c4ccccc43)[C@H]2C(=O)N1C
InChIInChI=1S/C25H27NO3/c1-5-14-24(28)21-20-16-10-6-8-12-18(16)25(15(2)29-4,22(21)23(27)26(24)3)19-13-9-7-11-17(19)20/h5-13,15,20-22,28H,1,14H2,2-4H3/t15-,20?,21-,22+,24-,25?/m0/s1
InChIKeyUPZBEKLNCJQAHV-QSXUERQRSA-N
XLogP3.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17-methyl-18-prop-2-enyl-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-methyl-18-prop-2-enyl-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-methyl-18-prop-2-enyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one (CID 46945498) is (15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17-methyl-18-prop-2-enyl-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-methyl-18-prop-2-enyl-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-methyl-18-prop-2-enyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one is C=CC[C@]1(O)[C@H]2C3c4ccccc4C([C@H](C)OC)(c4ccccc43)[C@H]2C(=O)N1C.
What is the InChIKey of (15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17-methyl-18-prop-2-enyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one?
The InChIKey is UPZBEKLNCJQAHV-QSXUERQRSA-N. The full InChI is InChI=1S/C25H27NO3/c1-5-14-24(28)21-20-16-10-6-8-12-18(16)25(15(2)29-4,22(21)23(27)26(24)3)19-13-9-7-11-17(19)20/h5-13,15,20-22,28H,1,14H2,2-4H3/t15-,20?,21-,22+,24-,25?/m0/s1.
What are the key properties of (15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17-methyl-18-prop-2-enyl-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-methyl-18-prop-2-enyl-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 389.50 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17-methyl-18-prop-2-enyl-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 46945498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).