(14S,15S)-14-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol

C21H25NO4 — CID 70897563

IUPAC(14S,15S)-14-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol
SMILESCC(C)(O)[C@H]1C2=C3C4Cc5ccc(O)c6c5C3(CCN4)C(O6)[C@@]1(CO)C2
InChIInChI=1S/C21H25NO4/c1-19(2,25)17-11-8-20(17,9-23)18-21-5-6-22-12(15(11)21)7-10-3-4-13(24)16(26-18)14(10)21/h3-4,12,17-18,22-25H,5-9H2,1-2H3/t12?,17-,18?,20-,21?/m1/s1
InChIKeyMFCRLIGOXVREOJ-KWNFEYSBSA-N
MW355.43 g/mol
LogP1.39
Rot. Bonds2

About (14S,15S)-14-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol

(14S,15S)-14-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol (PubChem CID 70897563) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (14S,15S)-14-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol.

Molecular Properties

Compound Name(14S,15S)-14-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol
PubChem CID70897563
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(14S,15S)-14-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol
SMILESCC(C)(O)[C@H]1C2=C3C4Cc5ccc(O)c6c5C3(CCN4)C(O6)[C@@]1(CO)C2
InChIInChI=1S/C21H25NO4/c1-19(2,25)17-11-8-20(17,9-23)18-21-5-6-22-12(15(11)21)7-10-3-4-13(24)16(26-18)14(10)21/h3-4,12,17-18,22-25H,5-9H2,1-2H3/t12?,17-,18?,20-,21?/m1/s1
InChIKeyMFCRLIGOXVREOJ-KWNFEYSBSA-N
XLogP1.39
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (14S,15S)-14-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol with MolForge

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Related Compounds

(1R,4R,5S,13S,14R,15S)-4-(cyclopropylmethyl)-15-(2-hydroxy-3,3-dimethylbutan-2-yl)-14-methoxy-4-methyl-12-oxa-4-azoniahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol
CID 67686513
(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
[(4R,7aR,12bS)-9-hydroxy-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-phenylmethanone;(4R,7aR,12bS)-7-methoxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 160822915
(1S,2S,14R,15R,16R)-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 59439390
(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)-16-(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 67701940
(4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 54478999
10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol
CID 57121238
(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
(1R,2S,6R,14R,15S)-5-(cyclopropylmethyl)-19-[(2S)-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),9,11,16-tetraen-11-ol;sulfane
CID 159988069
7-ethyl-4a-ethynyl-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 91286002
(6S,7aR)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane
CID 143747762

Frequently Asked Questions

What is the IUPAC name of (14S,15S)-14-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol?
The IUPAC name of (14S,15S)-14-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol (CID 70897563) is (14S,15S)-14-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol.
What is the SMILES notation for (14S,15S)-14-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol?
The canonical SMILES for (14S,15S)-14-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol is CC(C)(O)[C@H]1C2=C3C4Cc5ccc(O)c6c5C3(CCN4)C(O6)[C@@]1(CO)C2.
What is the InChIKey of (14S,15S)-14-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol?
The InChIKey is MFCRLIGOXVREOJ-KWNFEYSBSA-N. The full InChI is InChI=1S/C21H25NO4/c1-19(2,25)17-11-8-20(17,9-23)18-21-5-6-22-12(15(11)21)7-10-3-4-13(24)16(26-18)14(10)21/h3-4,12,17-18,22-25H,5-9H2,1-2H3/t12?,17-,18?,20-,21?/m1/s1.
What are the key properties of (14S,15S)-14-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol?
(14S,15S)-14-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol has a molecular weight of 355.43 g/mol, XLogP of 1.39, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,15S)-14-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol is sourced from PubChem (CID 70897563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).