(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

C26H35NO4 — CID 124902371

IUPAC(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
SMILESCC[C@@H]1c2ccc(O)c3c2[C@]24CCN(C)[C@H]1[C@]21C=C[C@@](OC)([C@@H](C(C)(C)O)C1)[C@@]4(C)O3
InChIInChI=1S/C26H35NO4/c1-7-15-16-8-9-17(28)20-19(16)25-12-13-27(5)21(15)24(25)10-11-26(30-6,23(25,4)31-20)18(14-24)22(2,3)29/h8-11,15,18,21,28-29H,7,12-14H2,1-6H3/t15-,18-,21-,23+,24-,25+,26-/m1/s1
InChIKeyWFNORGSBXRKKDN-GVKMAPOVSA-N
MW425.57 g/mol
LogP3.72
Rot. Bonds3

About (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

(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 (PubChem CID 124902371) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124902371
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name(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
SMILESCC[C@@H]1c2ccc(O)c3c2[C@]24CCN(C)[C@H]1[C@]21C=C[C@@](OC)([C@@H](C(C)(C)O)C1)[C@@]4(C)O3
InChIInChI=1S/C26H35NO4/c1-7-15-16-8-9-17(28)20-19(16)25-12-13-27(5)21(15)24(25)10-11-26(30-6,23(25,4)31-20)18(14-24)22(2,3)29/h8-11,15,18,21,28-29H,7,12-14H2,1-6H3/t15-,18-,21-,23+,24-,25+,26-/m1/s1
InChIKeyWFNORGSBXRKKDN-GVKMAPOVSA-N
XLogP3.72
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

2-[(1R,2S,6S,7S,14R,15R,16R)-7-ethyl-11,15-dimethoxy-5,14-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
CID 98105642
(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
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
(2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol
CID 3057652
(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
(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
3-(cyclopropylmethyl)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4a,7,7a-trimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 123724894
(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
(1S,2S,14S,15R,16R)-5-but-3-enyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-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 143969200
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1c2ccc(O)c3c2[C@]24CCN(C)[C@H]1[C@]21C=C[C@@](OC)([C@@H](C(C)(C)O)C1)[C@@]4(C)O3.
What is the InChIKey of (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?
The InChIKey is WFNORGSBXRKKDN-GVKMAPOVSA-N. The full InChI is InChI=1S/C26H35NO4/c1-7-15-16-8-9-17(28)20-19(16)25-12-13-27(5)21(15)24(25)10-11-26(30-6,23(25,4)31-20)18(14-24)22(2,3)29/h8-11,15,18,21,28-29H,7,12-14H2,1-6H3/t15-,18-,21-,23+,24-,25+,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 425.57 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124902371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).