(1R,2S,6R,14R)-11,15-dimethoxy-5-methyl-13-oxa-5-azaoctacyclo[13.10.2.12,8.01,6.02,14.016,25.018,23.012,28]octacosa-8(28),9,11,16,18,20,22,24,26-nonaene-17,24-diol

C29H27NO5 — CID 91824408

IUPAC(1R,2S,6R,14R)-11,15-dimethoxy-5-methyl-13-oxa-5-azaoctacyclo[13.10.2.12,8.01,6.02,14.016,25.018,23.012,28]octacosa-8(28),9,11,16,18,20,22,24,26-nonaene-17,24-diol
SMILESCOc1ccc2c3c1O[C@H]1C4(OC)C=C[C@@]5(c6c4c(O)c4ccccc4c6O)[C@@H](C2)N(C)CC[C@]315
InChIInChI=1S/C29H27NO5/c1-30-13-12-28-20-15-8-9-18(33-2)25(20)35-26(28)29(34-3)11-10-27(28,19(30)14-15)21-22(29)24(32)17-7-5-4-6-16(17)23(21)31/h4-11,19,26,31-32H,12-14H2,1-3H3/t19-,26-,27+,28+,29?/m1/s1
InChIKeyOKEAVKXCBCXNTC-STORXBFESA-N
MW469.54 g/mol
LogP3.88
Rot. Bonds2

About (1R,2S,6R,14R)-11,15-dimethoxy-5-methyl-13-oxa-5-azaoctacyclo[13.10.2.12,8.01,6.02,14.016,25.018,23.012,28]octacosa-8(28),9,11,16,18,20,22,24,26-nonaene-17,24-diol

(1R,2S,6R,14R)-11,15-dimethoxy-5-methyl-13-oxa-5-azaoctacyclo[13.10.2.12,8.01,6.02,14.016,25.018,23.012,28]octacosa-8(28),9,11,16,18,20,22,24,26-nonaene-17,24-diol (PubChem CID 91824408) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is (1R,2S,6R,14R)-11,15-dimethoxy-5-methyl-13-oxa-5-azaoctacyclo[13.10.2.12,8.01,6.02,14.016,25.018,23.012,28]octacosa-8(28),9,11,16,18,20,22,24,26-nonaene-17,24-diol.

Molecular Properties

Compound Name(1R,2S,6R,14R)-11,15-dimethoxy-5-methyl-13-oxa-5-azaoctacyclo[13.10.2.12,8.01,6.02,14.016,25.018,23.012,28]octacosa-8(28),9,11,16,18,20,22,24,26-nonaene-17,24-diol
PubChem CID91824408
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Name(1R,2S,6R,14R)-11,15-dimethoxy-5-methyl-13-oxa-5-azaoctacyclo[13.10.2.12,8.01,6.02,14.016,25.018,23.012,28]octacosa-8(28),9,11,16,18,20,22,24,26-nonaene-17,24-diol
SMILESCOc1ccc2c3c1O[C@H]1C4(OC)C=C[C@@]5(c6c4c(O)c4ccccc4c6O)[C@@H](C2)N(C)CC[C@]315
InChIInChI=1S/C29H27NO5/c1-30-13-12-28-20-15-8-9-18(33-2)25(20)35-26(28)29(34-3)11-10-27(28,19(30)14-15)21-22(29)24(32)17-7-5-4-6-16(17)23(21)31/h4-11,19,26,31-32H,12-14H2,1-3H3/t19-,26-,27+,28+,29?/m1/s1
InChIKeyOKEAVKXCBCXNTC-STORXBFESA-N
XLogP3.88
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,14R)-11,15-dimethoxy-5-methyl-13-oxa-5-azaoctacyclo[13.10.2.12,8.01,6.02,14.016,25.018,23.012,28]octacosa-8(28),9,11,16,18,20,22,24,26-nonaene-17,24-diol with MolForge

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Related Compounds

(1S,2S,6S,14S,15S)-11,15-dimethoxy-5-methyl-13-oxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.016,21.012,24]tetracosa-8(24),9,11,16,18,20-hexaene-17,20-diol
CID 98474825
11,15-dimethoxy-5-methyl-19-phenyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene
CID 75178921
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CID 171377059
(4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 90352740
[(1R,2S,6R,14R,16S)-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]-phenylmethanone
CID 138756679
1-[(1S,2S,6R,14S,15R,16R)-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]ethanone
CID 98475102
(2S)-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-tetraene-16-carboxylic acid;hydrochloride
CID 166597391
1-[(2S)-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]ethanol
CID 59888095
1-[(1R,2S,6R,14R,15S,16S)-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]ethanone
CID 13324122
1-[(2S,6R,14R,15R,16S)-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]ethanone
CID 129023747
(4R,4aS,7aS,12bS)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 22295938
9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 626987

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,14R)-11,15-dimethoxy-5-methyl-13-oxa-5-azaoctacyclo[13.10.2.12,8.01,6.02,14.016,25.018,23.012,28]octacosa-8(28),9,11,16,18,20,22,24,26-nonaene-17,24-diol?
The IUPAC name of (1R,2S,6R,14R)-11,15-dimethoxy-5-methyl-13-oxa-5-azaoctacyclo[13.10.2.12,8.01,6.02,14.016,25.018,23.012,28]octacosa-8(28),9,11,16,18,20,22,24,26-nonaene-17,24-diol (CID 91824408) is (1R,2S,6R,14R)-11,15-dimethoxy-5-methyl-13-oxa-5-azaoctacyclo[13.10.2.12,8.01,6.02,14.016,25.018,23.012,28]octacosa-8(28),9,11,16,18,20,22,24,26-nonaene-17,24-diol.
What is the SMILES notation for (1R,2S,6R,14R)-11,15-dimethoxy-5-methyl-13-oxa-5-azaoctacyclo[13.10.2.12,8.01,6.02,14.016,25.018,23.012,28]octacosa-8(28),9,11,16,18,20,22,24,26-nonaene-17,24-diol?
The canonical SMILES for (1R,2S,6R,14R)-11,15-dimethoxy-5-methyl-13-oxa-5-azaoctacyclo[13.10.2.12,8.01,6.02,14.016,25.018,23.012,28]octacosa-8(28),9,11,16,18,20,22,24,26-nonaene-17,24-diol is COc1ccc2c3c1O[C@H]1C4(OC)C=C[C@@]5(c6c4c(O)c4ccccc4c6O)[C@@H](C2)N(C)CC[C@]315.
What is the InChIKey of (1R,2S,6R,14R)-11,15-dimethoxy-5-methyl-13-oxa-5-azaoctacyclo[13.10.2.12,8.01,6.02,14.016,25.018,23.012,28]octacosa-8(28),9,11,16,18,20,22,24,26-nonaene-17,24-diol?
The InChIKey is OKEAVKXCBCXNTC-STORXBFESA-N. The full InChI is InChI=1S/C29H27NO5/c1-30-13-12-28-20-15-8-9-18(33-2)25(20)35-26(28)29(34-3)11-10-27(28,19(30)14-15)21-22(29)24(32)17-7-5-4-6-16(17)23(21)31/h4-11,19,26,31-32H,12-14H2,1-3H3/t19-,26-,27+,28+,29?/m1/s1.
What are the key properties of (1R,2S,6R,14R)-11,15-dimethoxy-5-methyl-13-oxa-5-azaoctacyclo[13.10.2.12,8.01,6.02,14.016,25.018,23.012,28]octacosa-8(28),9,11,16,18,20,22,24,26-nonaene-17,24-diol?
(1R,2S,6R,14R)-11,15-dimethoxy-5-methyl-13-oxa-5-azaoctacyclo[13.10.2.12,8.01,6.02,14.016,25.018,23.012,28]octacosa-8(28),9,11,16,18,20,22,24,26-nonaene-17,24-diol has a molecular weight of 469.54 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,14R)-11,15-dimethoxy-5-methyl-13-oxa-5-azaoctacyclo[13.10.2.12,8.01,6.02,14.016,25.018,23.012,28]octacosa-8(28),9,11,16,18,20,22,24,26-nonaene-17,24-diol is sourced from PubChem (CID 91824408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).