(1S,2S,6R,14R,15R,18R,19R)-5,17,17,18-tetramethyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11-trien-11-ol

C24H31NO3 — CID 100986400

IUPAC(1S,2S,6R,14R,15R,18R,19R)-5,17,17,18-tetramethyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11-trien-11-ol
SMILESC[C@@H]1[C@H]2C[C@@]34CC[C@]2(OC1(C)C)[C@@H]1Oc2c(O)ccc5c2[C@@]13CCN(C)[C@@H]4C5
InChIInChI=1S/C24H31NO3/c1-13-15-12-22-7-8-24(15,28-21(13,2)3)20-23(22)9-10-25(4)17(22)11-14-5-6-16(26)19(27-20)18(14)23/h5-6,13,15,17,20,26H,7-12H2,1-4H3/t13-,15-,17-,20-,22-,23+,24-/m1/s1
InChIKeyNXPVKARTMAUCTN-YVPHUZCISA-N
MW381.52 g/mol
LogP3.63
Rot. Bonds

About (1S,2S,6R,14R,15R,18R,19R)-5,17,17,18-tetramethyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11-trien-11-ol

(1S,2S,6R,14R,15R,18R,19R)-5,17,17,18-tetramethyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11-trien-11-ol (PubChem CID 100986400) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R,18R,19R)-5,17,17,18-tetramethyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11-trien-11-ol.

Molecular Properties

Compound Name(1S,2S,6R,14R,15R,18R,19R)-5,17,17,18-tetramethyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11-trien-11-ol
PubChem CID100986400
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name(1S,2S,6R,14R,15R,18R,19R)-5,17,17,18-tetramethyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11-trien-11-ol
SMILESC[C@@H]1[C@H]2C[C@@]34CC[C@]2(OC1(C)C)[C@@H]1Oc2c(O)ccc5c2[C@@]13CCN(C)[C@@H]4C5
InChIInChI=1S/C24H31NO3/c1-13-15-12-22-7-8-24(15,28-21(13,2)3)20-23(22)9-10-25(4)17(22)11-14-5-6-16(26)19(27-20)18(14)23/h5-6,13,15,17,20,26H,7-12H2,1-4H3/t13-,15-,17-,20-,22-,23+,24-/m1/s1
InChIKeyNXPVKARTMAUCTN-YVPHUZCISA-N
XLogP3.63
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,6R,14R,15R,18R,19R)-5,17,17,18-tetramethyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11-trien-11-ol with MolForge

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Related Compounds

1-[(1S,2S,6R,14R,15R,16S)-11,15-dihydroxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone
CID 155083967
1-[(15S)-11-hydroxy-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-16-yl]ethanone
CID 71175907
(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
(1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3,3',3',9',9'-pentamethylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,6'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a,9-diol
CID 71450397
(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
(1S,2S,6R,14R,15R,19R,20R)-19-benzyl-5,19-dimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol;(1R,2S,6R,14R,15R,19R,20R)-19-benzyl-5,11,19-trimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene;methane
CID 158352720
1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one
CID 58046847
(1R,2S,6R,14R,15R,16R)-11,15-dihydroxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid
CID 124902177
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,5-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118248663
1-[(1R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone;1-[(1S,15R,16S)-11-hydroxy-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-16-yl]ethanone;methanol;molecular hydrogen;palladium
CID 157134281
(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 153285877

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15R,18R,19R)-5,17,17,18-tetramethyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11-trien-11-ol?
The IUPAC name of (1S,2S,6R,14R,15R,18R,19R)-5,17,17,18-tetramethyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11-trien-11-ol (CID 100986400) is (1S,2S,6R,14R,15R,18R,19R)-5,17,17,18-tetramethyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11-trien-11-ol.
What is the SMILES notation for (1S,2S,6R,14R,15R,18R,19R)-5,17,17,18-tetramethyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11-trien-11-ol?
The canonical SMILES for (1S,2S,6R,14R,15R,18R,19R)-5,17,17,18-tetramethyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11-trien-11-ol is C[C@@H]1[C@H]2C[C@@]34CC[C@]2(OC1(C)C)[C@@H]1Oc2c(O)ccc5c2[C@@]13CCN(C)[C@@H]4C5.
What is the InChIKey of (1S,2S,6R,14R,15R,18R,19R)-5,17,17,18-tetramethyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11-trien-11-ol?
The InChIKey is NXPVKARTMAUCTN-YVPHUZCISA-N. The full InChI is InChI=1S/C24H31NO3/c1-13-15-12-22-7-8-24(15,28-21(13,2)3)20-23(22)9-10-25(4)17(22)11-14-5-6-16(26)19(27-20)18(14)23/h5-6,13,15,17,20,26H,7-12H2,1-4H3/t13-,15-,17-,20-,22-,23+,24-/m1/s1.
What are the key properties of (1S,2S,6R,14R,15R,18R,19R)-5,17,17,18-tetramethyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11-trien-11-ol?
(1S,2S,6R,14R,15R,18R,19R)-5,17,17,18-tetramethyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11-trien-11-ol has a molecular weight of 381.52 g/mol, XLogP of 3.63, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,14R,15R,18R,19R)-5,17,17,18-tetramethyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11-trien-11-ol is sourced from PubChem (CID 100986400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).