(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

C27H37NO4 — CID 139555665

IUPAC(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
SMILESCOc1ccc2c3c1O[C@@]1(C)[C@]34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(O)[C@@H](C(C)(C)O)C2
InChIInChI=1S/C27H37NO4/c1-23(2,29)19-14-25-9-10-27(19,30)24(3)26(25)11-12-28(15-16-5-6-16)20(25)13-17-7-8-18(31-4)22(32-24)21(17)26/h7-8,16,19-20,29-30H,5-6,9-15H2,1-4H3/t19-,20-,24+,25-,26+,27-/m1/s1
InChIKeyRDKGEMPQJQHOLI-LBUNJMSWSA-N
MW439.60 g/mol
LogP3.43
Rot. Bonds4

About (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

(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 (PubChem CID 139555665) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139555665
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name(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
SMILESCOc1ccc2c3c1O[C@@]1(C)[C@]34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(O)[C@@H](C(C)(C)O)C2
InChIInChI=1S/C27H37NO4/c1-23(2,29)19-14-25-9-10-27(19,30)24(3)26(25)11-12-28(15-16-5-6-16)20(25)13-17-7-8-18(31-4)22(32-24)21(17)26/h7-8,16,19-20,29-30H,5-6,9-15H2,1-4H3/t19-,20-,24+,25-,26+,27-/m1/s1
InChIKeyRDKGEMPQJQHOLI-LBUNJMSWSA-N
XLogP3.43
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-[(1S,2S,14S,15S,16R)-5-(cyclopropylmethyl)-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-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate
CID 174256465
1-O-[(1S,2S,14S,15R,16R)-5-(cyclopropylmethyl)-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-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate
CID 166927525
(2R)-2-[[(1S,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-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-yl]oxycarbonylamino]-3-methylbutanoic acid
CID 143836101
[5-(cyclopropylmethyl)-16-(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-yl] (4-hydroxy-3-methylbutyl) carbonate
CID 123969328
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
(2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
CID 122533227
(2S,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-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 58206324
(2S,16R)-5-(cyclopropylmethyl)-16-(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-trien-11-ol
CID 54152008
[(1S,2S,6R,14S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] [(1S,2S,14S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] carbonate
CID 59384208
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
(1S,15S,16S)-5-(cyclopropylmethyl)-15-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 70901131
5-(cyclopropylmethyl)-16-(hydroxymethyl)-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-ol
CID 123381922

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c3c1O[C@@]1(C)[C@]34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(O)[C@@H](C(C)(C)O)C2.
What is the InChIKey of (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?
The InChIKey is RDKGEMPQJQHOLI-LBUNJMSWSA-N. The full InChI is InChI=1S/C27H37NO4/c1-23(2,29)19-14-25-9-10-27(19,30)24(3)26(25)11-12-28(15-16-5-6-16)20(25)13-17-7-8-18(31-4)22(32-24)21(17)26/h7-8,16,19-20,29-30H,5-6,9-15H2,1-4H3/t19-,20-,24+,25-,26+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 439.60 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139555665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).