(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

C27H37NO4 — CID 129012214

IUPAC(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
SMILESCOC12C=C[C@@]3(CC1[C@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIInChI=1S/C27H37NO4/c1-16(2)8-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-6-7-18(29)22(32-23)21(17)26/h6-7,10-11,16,19-20,23,29-30H,8-9,12-15H2,1-5H3/t19?,20-,23-,24-,25-,26+,27?/m1/s1
InChIKeyRNJLBSYMAWEFGY-UEDBZCOOSA-N
MW439.60 g/mol
LogP3.80
Rot. Bonds5

About (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

(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 (PubChem CID 129012214) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129012214
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name(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
SMILESCOC12C=C[C@@]3(CC1[C@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIInChI=1S/C27H37NO4/c1-16(2)8-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-6-7-18(29)22(32-23)21(17)26/h6-7,10-11,16,19-20,23,29-30H,8-9,12-15H2,1-5H3/t19?,20-,23-,24-,25-,26+,27?/m1/s1
InChIKeyRNJLBSYMAWEFGY-UEDBZCOOSA-N
XLogP3.80
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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,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
(1R,2S,6R,14S,15R,19R)-15-methoxy-19-[(1S)-1-methoxyethyl]-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 10809997
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
(2S,15S,19R)-5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 71076276
(1R,2S,6R,15R)-5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 67702563
(1R,2S,6R,19R)-5-(cyclopropylmethyl)-19-(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),9,11,16-tetraen-11-ol
CID 140615662
(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
(1R,2S,6R,14R,15R,19R)-5-benzyl-19-(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),9,11,16-tetraen-11-ol
CID 162456814
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC12C=C[C@@]3(CC1[C@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5.
What is the InChIKey of (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?
The InChIKey is RNJLBSYMAWEFGY-UEDBZCOOSA-N. The full InChI is InChI=1S/C27H37NO4/c1-16(2)8-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-6-7-18(29)22(32-23)21(17)26/h6-7,10-11,16,19-20,23,29-30H,8-9,12-15H2,1-5H3/t19?,20-,23-,24-,25-,26+,27?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 439.60 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129012214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).