(2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol

C26H35NO4 — CID 3057652

IUPAC(2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol
SMILESCCCCCC(C)(O)C1CC23C=C[C@@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIInChI=1S/C26H35NO4/c1-4-5-6-9-23(2,29)18-15-24-10-11-26(18,30)22-25(24)12-13-27(3)19(24)14-16-7-8-17(28)21(31-22)20(16)25/h7-8,10-11,18-19,22,28-30H,4-6,9,12-15H2,1-3H3/t18?,19-,22-,23?,24?,25+,26+/m1/s1
InChIKeyCAKNCKOUQYMTCA-FENVMTICSA-N
MW425.57 g/mol
LogP3.29
Rot. Bonds5

About (2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol

(2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol (PubChem CID 3057652) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is (2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol.

Molecular Properties

Compound Name(2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol
PubChem CID3057652
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name(2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol
SMILESCCCCCC(C)(O)C1CC23C=C[C@@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIInChI=1S/C26H35NO4/c1-4-5-6-9-23(2,29)18-15-24-10-11-26(18,30)22-25(24)12-13-27(3)19(24)14-16-7-8-17(28)21(31-22)20(16)25/h7-8,10-11,18-19,22,28-30H,4-6,9,12-15H2,1-3H3/t18?,19-,22-,23?,24?,25+,26+/m1/s1
InChIKeyCAKNCKOUQYMTCA-FENVMTICSA-N
XLogP3.29
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol with MolForge

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Related Compounds

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
(1R,2S,6R,14R,15R,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-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-15-ol
CID 101001280
(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
(1R,2S,6R,14R,19R)-19-[(2R)-2-hydroxy-5-methylhexan-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 129012214
(1R,2S,6R,14R,19R)-19-(2-hydroxy-3-methylbutan-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 118100419
(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
CID 59939601
CID 59939601
2-[(1S,14S,15S)-11,15-dimethoxy-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]pentan-2-ol;oxalic acid
CID 42606273
(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;(1R,2S,6R,14R,15R,19R)-19-[(2R)-2-hydroxy-1-phenylpropan-2-yl]-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol;methane
CID 159742309
(2S)-2-[(2R,6R,14S,15R,16R)-15-ethoxy-11-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]-4-phenylbutan-2-ol
CID 162661351

Frequently Asked Questions

What is the IUPAC name of (2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol?
The IUPAC name of (2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol (CID 3057652) is (2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol.
What is the SMILES notation for (2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol?
The canonical SMILES for (2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol is CCCCCC(C)(O)C1CC23C=C[C@@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5.
What is the InChIKey of (2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol?
The InChIKey is CAKNCKOUQYMTCA-FENVMTICSA-N. The full InChI is InChI=1S/C26H35NO4/c1-4-5-6-9-23(2,29)18-15-24-10-11-26(18,30)22-25(24)12-13-27(3)19(24)14-16-7-8-17(28)21(31-22)20(16)25/h7-8,10-11,18-19,22,28-30H,4-6,9,12-15H2,1-3H3/t18?,19-,22-,23?,24?,25+,26+/m1/s1.
What are the key properties of (2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol?
(2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol has a molecular weight of 425.57 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol is sourced from PubChem (CID 3057652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).