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

C27H37NO4 — CID 98105642

IUPAC2-[(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
SMILESCC[C@H]1c2ccc(OC)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/C27H37NO4/c1-8-16-17-9-10-18(30-6)21-20(17)26-13-14-28(5)22(16)25(26)11-12-27(31-7,24(26,4)32-21)19(15-25)23(2,3)29/h9-12,16,19,22,29H,8,13-15H2,1-7H3/t16-,19+,22-,24+,25+,26-,27+/m0/s1
InChIKeyCQJSMSATJDJBEL-QBOIPDQRSA-N
MW439.60 g/mol
LogP4.03
Rot. Bonds4

About 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

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 (PubChem CID 98105642) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID98105642
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name2-[(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
SMILESCC[C@H]1c2ccc(OC)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/C27H37NO4/c1-8-16-17-9-10-18(30-6)21-20(17)26-13-14-28(5)22(16)25(26)11-12-27(31-7,24(26,4)32-21)19(15-25)23(2,3)29/h9-12,16,19,22,29H,8,13-15H2,1-7H3/t16-,19+,22-,24+,25+,26-,27+/m0/s1
InChIKeyCQJSMSATJDJBEL-QBOIPDQRSA-N
XLogP4.03
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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,15R,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-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-15-ol
CID 101001280
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
CID 163005413
5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol
CID 53461497
(1S,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-11-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-ol
CID 139555665
2-[(1S,14S,15S)-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]pentan-2-ol;oxalic acid
CID 42606273
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
CID 98475293
(4R,4aS,7aS,12bS)-4a-bromo-9-methoxy-3,7a-dimethyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 124902167
(4S,4aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 119057827
(2S)-2-[(2R,6R,14S,15R,16R)-15-ethoxy-11-methoxy-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]-4-phenylbutan-2-ol
CID 162661351
(4R,4aR,7S,7aR,12bS)-7-ethyl-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 152687205
potassium;(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydride
CID 173271619

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1c2ccc(OC)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 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?
The InChIKey is CQJSMSATJDJBEL-QBOIPDQRSA-N. The full InChI is InChI=1S/C27H37NO4/c1-8-16-17-9-10-18(30-6)21-20(17)26-13-14-28(5)22(16)25(26)11-12-27(31-7,24(26,4)32-21)19(15-25)23(2,3)29/h9-12,16,19,22,29H,8,13-15H2,1-7H3/t16-,19+,22-,24+,25+,26-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 439.60 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98105642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).