(1S,2S,6R,15R,16S,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol

C26H37NO4 — CID 118067386

IUPAC(1S,2S,6R,15R,16S,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol
SMILESCCC[C@](C)(O)[C@H]1C[C@@]23CC[C@@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3CC5
InChIInChI=1S/C26H37NO4/c1-5-10-23(2,29)18-15-24-11-12-26(18,30-4)22-25(24)13-14-27(3)19(24)9-7-16-6-8-17(28)21(31-22)20(16)25/h6,8,18-19,22,28-29H,5,7,9-15H2,1-4H3/t18-,19-,22-,23+,24-,25+,26+/m1/s1
InChIKeyQVSGWZWTDQEFEQ-YDZVLDEGSA-N
MW427.59 g/mol
LogP3.78
Rot. Bonds4

About (1S,2S,6R,15R,16S,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol

(1S,2S,6R,15R,16S,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol (PubChem CID 118067386) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is (1S,2S,6R,15R,16S,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol.

Molecular Properties

Compound Name(1S,2S,6R,15R,16S,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol
PubChem CID118067386
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Name(1S,2S,6R,15R,16S,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol
SMILESCCC[C@](C)(O)[C@H]1C[C@@]23CC[C@@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3CC5
InChIInChI=1S/C26H37NO4/c1-5-10-23(2,29)18-15-24-11-12-26(18,30-4)22-25(24)13-14-27(3)19(24)9-7-16-6-8-17(28)21(31-22)20(16)25/h6,8,18-19,22,28-29H,5,7,9-15H2,1-4H3/t18-,19-,22-,23+,24-,25+,26+/m1/s1
InChIKeyQVSGWZWTDQEFEQ-YDZVLDEGSA-N
XLogP3.78
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6R,15R,16S,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-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

(1S,2S,6R,15R,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol
CID 140673743
(1S,2S,6R,14R,15S,16R)-16-[(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-trien-11-ol
CID 58480455
(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
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
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
(1S,2S,6R,14R,15R,16R)-16-(2-hydroxypropan-2-yl)-15-methoxy-5-prop-2-ynyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 10092939
(1S,2S,6R,14R,15R,16S)-16-(2-hydroxypropan-2-yl)-15-methoxy-5-prop-2-ynyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 11742252
(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
(1R,2S,6R)-5-but-3-enyl-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 66847760
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,15R,16S,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol?
The IUPAC name of (1S,2S,6R,15R,16S,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol (CID 118067386) is (1S,2S,6R,15R,16S,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol.
What is the SMILES notation for (1S,2S,6R,15R,16S,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol?
The canonical SMILES for (1S,2S,6R,15R,16S,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol is CCC[C@](C)(O)[C@H]1C[C@@]23CC[C@@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3CC5.
What is the InChIKey of (1S,2S,6R,15R,16S,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol?
The InChIKey is QVSGWZWTDQEFEQ-YDZVLDEGSA-N. The full InChI is InChI=1S/C26H37NO4/c1-5-10-23(2,29)18-15-24-11-12-26(18,30-4)22-25(24)13-14-27(3)19(24)9-7-16-6-8-17(28)21(31-22)20(16)25/h6,8,18-19,22,28-29H,5,7,9-15H2,1-4H3/t18-,19-,22-,23+,24-,25+,26+/m1/s1.
What are the key properties of (1S,2S,6R,15R,16S,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol?
(1S,2S,6R,15R,16S,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol has a molecular weight of 427.59 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,15R,16S,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol is sourced from PubChem (CID 118067386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).