(2S,6S)-19-(2-hydroxypropan-2-yl)-15-methoxy-5,6-dimethyl-13-oxa-5-azapentacyclo[13.2.2.12,8.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol

C24H33NO4 — CID 71198546

IUPAC(2S,6S)-19-(2-hydroxypropan-2-yl)-15-methoxy-5,6-dimethyl-13-oxa-5-azapentacyclo[13.2.2.12,8.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
SMILESCOC12C=CC(CC1C(C)(C)O)[C@@]13CCN(C)[C@@H](C)Cc4ccc(O)c(c41)OC23
InChIInChI=1S/C24H33NO4/c1-14-12-15-6-7-17(26)20-19(15)23(10-11-25(14)4)16-8-9-24(28-5,21(23)29-20)18(13-16)22(2,3)27/h6-9,14,16,18,21,26-27H,10-13H2,1-5H3/t14-,16?,18?,21?,23-,24?/m0/s1
InChIKeyWFDUUPPIAIAURV-BGNLWCDQSA-N
MW399.53 g/mol
LogP3.02
Rot. Bonds2

About (2S,6S)-19-(2-hydroxypropan-2-yl)-15-methoxy-5,6-dimethyl-13-oxa-5-azapentacyclo[13.2.2.12,8.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol

(2S,6S)-19-(2-hydroxypropan-2-yl)-15-methoxy-5,6-dimethyl-13-oxa-5-azapentacyclo[13.2.2.12,8.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol (PubChem CID 71198546) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is (2S,6S)-19-(2-hydroxypropan-2-yl)-15-methoxy-5,6-dimethyl-13-oxa-5-azapentacyclo[13.2.2.12,8.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol.

Molecular Properties

Compound Name(2S,6S)-19-(2-hydroxypropan-2-yl)-15-methoxy-5,6-dimethyl-13-oxa-5-azapentacyclo[13.2.2.12,8.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
PubChem CID71198546
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name(2S,6S)-19-(2-hydroxypropan-2-yl)-15-methoxy-5,6-dimethyl-13-oxa-5-azapentacyclo[13.2.2.12,8.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
SMILESCOC12C=CC(CC1C(C)(C)O)[C@@]13CCN(C)[C@@H](C)Cc4ccc(O)c(c41)OC23
InChIInChI=1S/C24H33NO4/c1-14-12-15-6-7-17(26)20-19(15)23(10-11-25(14)4)16-8-9-24(28-5,21(23)29-20)18(13-16)22(2,3)27/h6-9,14,16,18,21,26-27H,10-13H2,1-5H3/t14-,16?,18?,21?,23-,24?/m0/s1
InChIKeyWFDUUPPIAIAURV-BGNLWCDQSA-N
XLogP3.02
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R,14R,19R)-19-(2-hydroxy-3-methylbutan-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 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,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
CID 168801171
(2R,6R,14S,15R,16R)-16-(2-hydroxypropan-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-trien-11-ol
CID 162652544
(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
CID 129012214
(2S,15S,19R)-5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-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 71076276
(1R,2S,6R,15R)-5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-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 67702563
(7S)-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 147981626
(4R,4aR,7aS,12bS)-3,7-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,9-diol
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CID 71108305
16-(2-hydroxy-3,3-dimethylbutan-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-trien-11-ol
CID 59866305

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-19-(2-hydroxypropan-2-yl)-15-methoxy-5,6-dimethyl-13-oxa-5-azapentacyclo[13.2.2.12,8.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol?
The IUPAC name of (2S,6S)-19-(2-hydroxypropan-2-yl)-15-methoxy-5,6-dimethyl-13-oxa-5-azapentacyclo[13.2.2.12,8.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol (CID 71198546) is (2S,6S)-19-(2-hydroxypropan-2-yl)-15-methoxy-5,6-dimethyl-13-oxa-5-azapentacyclo[13.2.2.12,8.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol.
What is the SMILES notation for (2S,6S)-19-(2-hydroxypropan-2-yl)-15-methoxy-5,6-dimethyl-13-oxa-5-azapentacyclo[13.2.2.12,8.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol?
The canonical SMILES for (2S,6S)-19-(2-hydroxypropan-2-yl)-15-methoxy-5,6-dimethyl-13-oxa-5-azapentacyclo[13.2.2.12,8.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol is COC12C=CC(CC1C(C)(C)O)[C@@]13CCN(C)[C@@H](C)Cc4ccc(O)c(c41)OC23.
What is the InChIKey of (2S,6S)-19-(2-hydroxypropan-2-yl)-15-methoxy-5,6-dimethyl-13-oxa-5-azapentacyclo[13.2.2.12,8.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol?
The InChIKey is WFDUUPPIAIAURV-BGNLWCDQSA-N. The full InChI is InChI=1S/C24H33NO4/c1-14-12-15-6-7-17(26)20-19(15)23(10-11-25(14)4)16-8-9-24(28-5,21(23)29-20)18(13-16)22(2,3)27/h6-9,14,16,18,21,26-27H,10-13H2,1-5H3/t14-,16?,18?,21?,23-,24?/m0/s1.
What are the key properties of (2S,6S)-19-(2-hydroxypropan-2-yl)-15-methoxy-5,6-dimethyl-13-oxa-5-azapentacyclo[13.2.2.12,8.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol?
(2S,6S)-19-(2-hydroxypropan-2-yl)-15-methoxy-5,6-dimethyl-13-oxa-5-azapentacyclo[13.2.2.12,8.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol has a molecular weight of 399.53 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-19-(2-hydroxypropan-2-yl)-15-methoxy-5,6-dimethyl-13-oxa-5-azapentacyclo[13.2.2.12,8.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol is sourced from PubChem (CID 71198546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).