(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

C26H35NO4 — CID 70901131

IUPAC(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
SMILESCC(C)(O)[C@H]1C[C@@]23CC[C@]1(CO)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIInChI=1S/C26H35NO4/c1-23(2,30)18-12-25-8-7-24(18,14-28)22-26(25)9-10-27(13-15-3-4-15)19(25)11-16-5-6-17(29)21(31-22)20(16)26/h5-6,15,18-19,22,28-30H,3-4,7-14H2,1-2H3/t18-,19?,22?,24-,25-,26?/m1/s1
InChIKeyKNZXUERYCVLBDK-JFDOFPPCSA-N
MW425.57 g/mol
LogP2.98
Rot. Bonds4

About (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

(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 (PubChem CID 70901131) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70901131
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name(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
SMILESCC(C)(O)[C@H]1C[C@@]23CC[C@]1(CO)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIInChI=1S/C26H35NO4/c1-23(2,30)18-12-25-8-7-24(18,14-28)22-26(25)9-10-27(13-15-3-4-15)19(25)11-16-5-6-17(29)21(31-22)20(16)26/h5-6,15,18-19,22,28-30H,3-4,7-14H2,1-2H3/t18-,19?,22?,24-,25-,26?/m1/s1
InChIKeyKNZXUERYCVLBDK-JFDOFPPCSA-N
XLogP2.98
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(1S,2S,6R,14R,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-(hydroxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 118857900
(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,15R,16R)-16-tert-butyl-5-(cyclopropylmethyl)-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 158605597
(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-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 126761287
(1S,2S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-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 118477786
(1S,2S,6R,14S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-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 23844115
(1S,2S,6R,14R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-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 135867691
(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-(trideuteriomethoxy)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol;hydrochloride
CID 46780917
(1S,2S,6R,14R,15R,16R)-16-[(2R)-1-cyclopentyl-2-hydroxypropan-2-yl]-5-(cyclopropylmethyl)-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 71624552
5-(cyclopropylmethyl)-16-(3,3-dimethyl-2-trimethylsilyloxybutan-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 91745467
(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;(1S,2S,6R,14R,15R,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 68723305

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(O)[C@H]1C[C@@]23CC[C@]1(CO)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5.
What is the InChIKey of (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?
The InChIKey is KNZXUERYCVLBDK-JFDOFPPCSA-N. The full InChI is InChI=1S/C26H35NO4/c1-23(2,30)18-12-25-8-7-24(18,14-28)22-26(25)9-10-27(13-15-3-4-15)19(25)11-16-5-6-17(29)21(31-22)20(16)26/h5-6,15,18-19,22,28-30H,3-4,7-14H2,1-2H3/t18-,19?,22?,24-,25-,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 425.57 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70901131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).