(1S,2R,5R,6S,10S,18S)-13-hydroxy-5-methoxy-19-methyl-8,11-dioxa-19-azaheptacyclo[10.9.1.12,6.01,10.02,18.05,10.016,22]tricosa-3,12,14,16(22)-tetraen-7-one

C22H23NO5 — CID 98105688

IUPAC(1S,2R,5R,6S,10S,18S)-13-hydroxy-5-methoxy-19-methyl-8,11-dioxa-19-azaheptacyclo[10.9.1.12,6.01,10.02,18.05,10.016,22]tricosa-3,12,14,16(22)-tetraen-7-one
SMILESCO[C@]12C=C[C@]34C[C@@H]1C(=O)OC[C@]21Oc2c(O)ccc5c2[C@@]13CCN(C)[C@H]4C5
InChIInChI=1S/C22H23NO5/c1-23-8-7-20-16-12-3-4-14(24)17(16)28-22(20)11-27-18(25)13-10-19(20,15(23)9-12)5-6-21(13,22)26-2/h3-6,13,15,24H,7-11H2,1-2H3/t13-,15+,19-,20-,21-,22-/m1/s1
InChIKeyWFQIQPANLTTYHP-LSZIHMHISA-N
MW381.43 g/mol
LogP1.54
Rot. Bonds1

About (1S,2R,5R,6S,10S,18S)-13-hydroxy-5-methoxy-19-methyl-8,11-dioxa-19-azaheptacyclo[10.9.1.12,6.01,10.02,18.05,10.016,22]tricosa-3,12,14,16(22)-tetraen-7-one

(1S,2R,5R,6S,10S,18S)-13-hydroxy-5-methoxy-19-methyl-8,11-dioxa-19-azaheptacyclo[10.9.1.12,6.01,10.02,18.05,10.016,22]tricosa-3,12,14,16(22)-tetraen-7-one (PubChem CID 98105688) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (1S,2R,5R,6S,10S,18S)-13-hydroxy-5-methoxy-19-methyl-8,11-dioxa-19-azaheptacyclo[10.9.1.12,6.01,10.02,18.05,10.016,22]tricosa-3,12,14,16(22)-tetraen-7-one.

Molecular Properties

Compound Name(1S,2R,5R,6S,10S,18S)-13-hydroxy-5-methoxy-19-methyl-8,11-dioxa-19-azaheptacyclo[10.9.1.12,6.01,10.02,18.05,10.016,22]tricosa-3,12,14,16(22)-tetraen-7-one
PubChem CID98105688
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(1S,2R,5R,6S,10S,18S)-13-hydroxy-5-methoxy-19-methyl-8,11-dioxa-19-azaheptacyclo[10.9.1.12,6.01,10.02,18.05,10.016,22]tricosa-3,12,14,16(22)-tetraen-7-one
SMILESCO[C@]12C=C[C@]34C[C@@H]1C(=O)OC[C@]21Oc2c(O)ccc5c2[C@@]13CCN(C)[C@H]4C5
InChIInChI=1S/C22H23NO5/c1-23-8-7-20-16-12-3-4-14(24)17(16)28-22(20)11-27-18(25)13-10-19(20,15(23)9-12)5-6-21(13,22)26-2/h3-6,13,15,24H,7-11H2,1-2H3/t13-,15+,19-,20-,21-,22-/m1/s1
InChIKeyWFQIQPANLTTYHP-LSZIHMHISA-N
XLogP1.54
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,10S,18S)-13-hydroxy-5-methoxy-19-methyl-8,11-dioxa-19-azaheptacyclo[10.9.1.12,6.01,10.02,18.05,10.016,22]tricosa-3,12,14,16(22)-tetraen-7-one with MolForge

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Related Compounds

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(1R,2S,6R,14S,15R,19R)-15-methoxy-19-[(1S)-1-methoxyethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
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CID 118100419
19-(2-hydroxypentan-2-yl)-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 518962
(1R,2S,6R,7R,14S,15R,19R)-7-ethyl-19-(2-hydroxypropan-2-yl)-15-methoxy-5,14-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 124902371
(1R,2S,6R,14R,15S,19R)-19-[(2S)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 155293184
(1S,2R,6S,14S,15R,19R)-19-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
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(1R,2S,6R,14R,15R,16R)-11,15-dihydroxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid
CID 124902177
(1R,2S,6R,14R,19R)-19-[(2R)-2-hydroxy-5-methylhexan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
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(1R,2S,6R,14R,15R,16S)-N-(6-aminohexyl)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide;dihydrochloride
CID 127042865
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(4R,4aS,12bR)-9-hydroxy-3,7a-dimethyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,10S,18S)-13-hydroxy-5-methoxy-19-methyl-8,11-dioxa-19-azaheptacyclo[10.9.1.12,6.01,10.02,18.05,10.016,22]tricosa-3,12,14,16(22)-tetraen-7-one?
The IUPAC name of (1S,2R,5R,6S,10S,18S)-13-hydroxy-5-methoxy-19-methyl-8,11-dioxa-19-azaheptacyclo[10.9.1.12,6.01,10.02,18.05,10.016,22]tricosa-3,12,14,16(22)-tetraen-7-one (CID 98105688) is (1S,2R,5R,6S,10S,18S)-13-hydroxy-5-methoxy-19-methyl-8,11-dioxa-19-azaheptacyclo[10.9.1.12,6.01,10.02,18.05,10.016,22]tricosa-3,12,14,16(22)-tetraen-7-one.
What is the SMILES notation for (1S,2R,5R,6S,10S,18S)-13-hydroxy-5-methoxy-19-methyl-8,11-dioxa-19-azaheptacyclo[10.9.1.12,6.01,10.02,18.05,10.016,22]tricosa-3,12,14,16(22)-tetraen-7-one?
The canonical SMILES for (1S,2R,5R,6S,10S,18S)-13-hydroxy-5-methoxy-19-methyl-8,11-dioxa-19-azaheptacyclo[10.9.1.12,6.01,10.02,18.05,10.016,22]tricosa-3,12,14,16(22)-tetraen-7-one is CO[C@]12C=C[C@]34C[C@@H]1C(=O)OC[C@]21Oc2c(O)ccc5c2[C@@]13CCN(C)[C@H]4C5.
What is the InChIKey of (1S,2R,5R,6S,10S,18S)-13-hydroxy-5-methoxy-19-methyl-8,11-dioxa-19-azaheptacyclo[10.9.1.12,6.01,10.02,18.05,10.016,22]tricosa-3,12,14,16(22)-tetraen-7-one?
The InChIKey is WFQIQPANLTTYHP-LSZIHMHISA-N. The full InChI is InChI=1S/C22H23NO5/c1-23-8-7-20-16-12-3-4-14(24)17(16)28-22(20)11-27-18(25)13-10-19(20,15(23)9-12)5-6-21(13,22)26-2/h3-6,13,15,24H,7-11H2,1-2H3/t13-,15+,19-,20-,21-,22-/m1/s1.
What are the key properties of (1S,2R,5R,6S,10S,18S)-13-hydroxy-5-methoxy-19-methyl-8,11-dioxa-19-azaheptacyclo[10.9.1.12,6.01,10.02,18.05,10.016,22]tricosa-3,12,14,16(22)-tetraen-7-one?
(1S,2R,5R,6S,10S,18S)-13-hydroxy-5-methoxy-19-methyl-8,11-dioxa-19-azaheptacyclo[10.9.1.12,6.01,10.02,18.05,10.016,22]tricosa-3,12,14,16(22)-tetraen-7-one has a molecular weight of 381.43 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,10S,18S)-13-hydroxy-5-methoxy-19-methyl-8,11-dioxa-19-azaheptacyclo[10.9.1.12,6.01,10.02,18.05,10.016,22]tricosa-3,12,14,16(22)-tetraen-7-one is sourced from PubChem (CID 98105688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).