(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

C25H31NO4 — CID 11742252

IUPAC(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
SMILESC#CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(OC)CC[C@@]3(C[C@H]2C(C)(C)O)[C@H]1C5
InChIInChI=1S/C25H31NO4/c1-5-11-26-12-10-24-19-15-6-7-16(27)20(19)30-21(24)25(29-4)9-8-23(24,18(26)13-15)14-17(25)22(2,3)28/h1,6-7,17-18,21,27-28H,8-14H2,2-4H3/t17-,18+,21+,23+,24-,25+/m0/s1
InChIKeyLZLZEHYJICTGPS-MCYIDLMQSA-N
MW409.53 g/mol
LogP2.61
Rot. Bonds3

About (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

(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 (PubChem CID 11742252) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11742252
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name(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
SMILESC#CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(OC)CC[C@@]3(C[C@H]2C(C)(C)O)[C@H]1C5
InChIInChI=1S/C25H31NO4/c1-5-11-26-12-10-24-19-15-6-7-16(27)20(19)30-21(24)25(29-4)9-8-23(24,18(26)13-15)14-17(25)22(2,3)28/h1,6-7,17-18,21,27-28H,8-14H2,2-4H3/t17-,18+,21+,23+,24-,25+/m0/s1
InChIKeyLZLZEHYJICTGPS-MCYIDLMQSA-N
XLogP2.61
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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,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,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,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 23242433
(1S,2S,6R,15R,16R)-5-[cyclopropyl(dideuterio)methyl]-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 160669013
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(OC)CC[C@@]3(C[C@H]2C(C)(C)O)[C@H]1C5.
What is the InChIKey of (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?
The InChIKey is LZLZEHYJICTGPS-MCYIDLMQSA-N. The full InChI is InChI=1S/C25H31NO4/c1-5-11-26-12-10-24-19-15-6-7-16(27)20(19)30-21(24)25(29-4)9-8-23(24,18(26)13-15)14-17(25)22(2,3)28/h1,6-7,17-18,21,27-28H,8-14H2,2-4H3/t17-,18+,21+,23+,24-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.53 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11742252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).