(1S,2S,6S,14S,15S)-11,15-dimethoxy-5-methyl-13-oxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.016,21.012,24]tetracosa-8(24),9,11,16,18,20-hexaene-17,20-diol

C25H27NO5 — CID 98474825

IUPAC(1S,2S,6S,14S,15S)-11,15-dimethoxy-5-methyl-13-oxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.016,21.012,24]tetracosa-8(24),9,11,16,18,20-hexaene-17,20-diol
SMILESCOc1ccc2c3c1O[C@@H]1[C@]4(OC)CC[C@]5(c6c(O)ccc(O)c64)[C@H](C2)N(C)CC[C@]315
InChIInChI=1S/C25H27NO5/c1-26-11-10-24-18-13-4-7-16(29-2)21(18)31-22(24)25(30-3)9-8-23(24,17(26)12-13)19-14(27)5-6-15(28)20(19)25/h4-7,17,22,27-28H,8-12H2,1-3H3/t17-,22-,23+,24-,25-/m0/s1
InChIKeyYZNGNRIKFYLUTN-JVIOVZNBSA-N
MW421.49 g/mol
LogP2.95
Rot. Bonds2

About (1S,2S,6S,14S,15S)-11,15-dimethoxy-5-methyl-13-oxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.016,21.012,24]tetracosa-8(24),9,11,16,18,20-hexaene-17,20-diol

(1S,2S,6S,14S,15S)-11,15-dimethoxy-5-methyl-13-oxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.016,21.012,24]tetracosa-8(24),9,11,16,18,20-hexaene-17,20-diol (PubChem CID 98474825) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is (1S,2S,6S,14S,15S)-11,15-dimethoxy-5-methyl-13-oxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.016,21.012,24]tetracosa-8(24),9,11,16,18,20-hexaene-17,20-diol.

Molecular Properties

Compound Name(1S,2S,6S,14S,15S)-11,15-dimethoxy-5-methyl-13-oxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.016,21.012,24]tetracosa-8(24),9,11,16,18,20-hexaene-17,20-diol
PubChem CID98474825
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name(1S,2S,6S,14S,15S)-11,15-dimethoxy-5-methyl-13-oxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.016,21.012,24]tetracosa-8(24),9,11,16,18,20-hexaene-17,20-diol
SMILESCOc1ccc2c3c1O[C@@H]1[C@]4(OC)CC[C@]5(c6c(O)ccc(O)c64)[C@H](C2)N(C)CC[C@]315
InChIInChI=1S/C25H27NO5/c1-26-11-10-24-18-13-4-7-16(29-2)21(18)31-22(24)25(30-3)9-8-23(24,17(26)12-13)19-14(27)5-6-15(28)20(19)25/h4-7,17,22,27-28H,8-12H2,1-3H3/t17-,22-,23+,24-,25-/m0/s1
InChIKeyYZNGNRIKFYLUTN-JVIOVZNBSA-N
XLogP2.95
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,6S,14S,15S)-11,15-dimethoxy-5-methyl-13-oxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.016,21.012,24]tetracosa-8(24),9,11,16,18,20-hexaene-17,20-diol with MolForge

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Related Compounds

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2-[(2S)-11,15-dimethoxy-5,16-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]propan-2-ol
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2-[(1R,2S,6R,14S,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]propan-2-ol
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1-[(1S,2S,6R,14S,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
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CID 100957805
1-[(2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 129023747
1-[(1R,2S,6R,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 13324122

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,14S,15S)-11,15-dimethoxy-5-methyl-13-oxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.016,21.012,24]tetracosa-8(24),9,11,16,18,20-hexaene-17,20-diol?
The IUPAC name of (1S,2S,6S,14S,15S)-11,15-dimethoxy-5-methyl-13-oxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.016,21.012,24]tetracosa-8(24),9,11,16,18,20-hexaene-17,20-diol (CID 98474825) is (1S,2S,6S,14S,15S)-11,15-dimethoxy-5-methyl-13-oxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.016,21.012,24]tetracosa-8(24),9,11,16,18,20-hexaene-17,20-diol.
What is the SMILES notation for (1S,2S,6S,14S,15S)-11,15-dimethoxy-5-methyl-13-oxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.016,21.012,24]tetracosa-8(24),9,11,16,18,20-hexaene-17,20-diol?
The canonical SMILES for (1S,2S,6S,14S,15S)-11,15-dimethoxy-5-methyl-13-oxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.016,21.012,24]tetracosa-8(24),9,11,16,18,20-hexaene-17,20-diol is COc1ccc2c3c1O[C@@H]1[C@]4(OC)CC[C@]5(c6c(O)ccc(O)c64)[C@H](C2)N(C)CC[C@]315.
What is the InChIKey of (1S,2S,6S,14S,15S)-11,15-dimethoxy-5-methyl-13-oxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.016,21.012,24]tetracosa-8(24),9,11,16,18,20-hexaene-17,20-diol?
The InChIKey is YZNGNRIKFYLUTN-JVIOVZNBSA-N. The full InChI is InChI=1S/C25H27NO5/c1-26-11-10-24-18-13-4-7-16(29-2)21(18)31-22(24)25(30-3)9-8-23(24,17(26)12-13)19-14(27)5-6-15(28)20(19)25/h4-7,17,22,27-28H,8-12H2,1-3H3/t17-,22-,23+,24-,25-/m0/s1.
What are the key properties of (1S,2S,6S,14S,15S)-11,15-dimethoxy-5-methyl-13-oxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.016,21.012,24]tetracosa-8(24),9,11,16,18,20-hexaene-17,20-diol?
(1S,2S,6S,14S,15S)-11,15-dimethoxy-5-methyl-13-oxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.016,21.012,24]tetracosa-8(24),9,11,16,18,20-hexaene-17,20-diol has a molecular weight of 421.49 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,14S,15S)-11,15-dimethoxy-5-methyl-13-oxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.016,21.012,24]tetracosa-8(24),9,11,16,18,20-hexaene-17,20-diol is sourced from PubChem (CID 98474825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).