(1R,2R,6R,14R,15R,19R)-11,15-dimethoxy-5-methyl-19-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-17-one

C29H33NO5 — CID 102211875

IUPAC(1R,2R,6R,14R,15R,19R)-11,15-dimethoxy-5-methyl-19-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-17-one
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(OC)CC(=O)[C@@]5(C[C@@H]4COCc4ccccc4)[C@@H](C2)N(C)CC[C@]315
InChIInChI=1S/C29H33NO5/c1-30-12-11-27-24-19-9-10-21(32-2)25(24)35-26(27)29(33-3)15-23(31)28(27,22(30)13-19)14-20(29)17-34-16-18-7-5-4-6-8-18/h4-10,20,22,26H,11-17H2,1-3H3/t20-,22-,26-,27+,28-,29-/m1/s1
InChIKeyILKHWOWLCAZVOZ-VLDFEUPUSA-N
MW475.59 g/mol
LogP3.54
Rot. Bonds6

About (1R,2R,6R,14R,15R,19R)-11,15-dimethoxy-5-methyl-19-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-17-one

(1R,2R,6R,14R,15R,19R)-11,15-dimethoxy-5-methyl-19-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-17-one (PubChem CID 102211875) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is (1R,2R,6R,14R,15R,19R)-11,15-dimethoxy-5-methyl-19-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-17-one.

Molecular Properties

Compound Name(1R,2R,6R,14R,15R,19R)-11,15-dimethoxy-5-methyl-19-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-17-one
PubChem CID102211875
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name(1R,2R,6R,14R,15R,19R)-11,15-dimethoxy-5-methyl-19-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-17-one
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(OC)CC(=O)[C@@]5(C[C@@H]4COCc4ccccc4)[C@@H](C2)N(C)CC[C@]315
InChIInChI=1S/C29H33NO5/c1-30-12-11-27-24-19-9-10-21(32-2)25(24)35-26(27)29(33-3)15-23(31)28(27,22(30)13-19)14-20(29)17-34-16-18-7-5-4-6-8-18/h4-10,20,22,26H,11-17H2,1-3H3/t20-,22-,26-,27+,28-,29-/m1/s1
InChIKeyILKHWOWLCAZVOZ-VLDFEUPUSA-N
XLogP3.54
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2R,6R,14R,15R,19R)-11,15-dimethoxy-5-methyl-19-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-17-one with MolForge

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Related Compounds

(2S,6R)-11,15-dimethoxy-5-methyl-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 58296552
(6R,14R,16R)-11,15-dimethoxy-5-methyl-16-[(3-propyl-1,2-oxazol-5-yl)methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 56949308
(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 159807893
2-[4-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]phenyl]ethanol
CID 118630087
5-(cyclopropylmethyl)-16-[[4-(1,1-difluoroethyl)phenyl]methoxymethyl]-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 91078957
2-[3-[[(6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]anilino]acetic acid
CID 56949052
(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
[(1R,2S,6R,14R,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]methanamine
CID 23631378
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
(4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]
CID 129172721
[(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
2-[(1R,2S,6R,14S,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-trien-16-yl]propan-2-ol
CID 98475293

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,14R,15R,19R)-11,15-dimethoxy-5-methyl-19-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-17-one?
The IUPAC name of (1R,2R,6R,14R,15R,19R)-11,15-dimethoxy-5-methyl-19-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-17-one (CID 102211875) is (1R,2R,6R,14R,15R,19R)-11,15-dimethoxy-5-methyl-19-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-17-one.
What is the SMILES notation for (1R,2R,6R,14R,15R,19R)-11,15-dimethoxy-5-methyl-19-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-17-one?
The canonical SMILES for (1R,2R,6R,14R,15R,19R)-11,15-dimethoxy-5-methyl-19-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-17-one is COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC(=O)[C@@]5(C[C@@H]4COCc4ccccc4)[C@@H](C2)N(C)CC[C@]315.
What is the InChIKey of (1R,2R,6R,14R,15R,19R)-11,15-dimethoxy-5-methyl-19-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-17-one?
The InChIKey is ILKHWOWLCAZVOZ-VLDFEUPUSA-N. The full InChI is InChI=1S/C29H33NO5/c1-30-12-11-27-24-19-9-10-21(32-2)25(24)35-26(27)29(33-3)15-23(31)28(27,22(30)13-19)14-20(29)17-34-16-18-7-5-4-6-8-18/h4-10,20,22,26H,11-17H2,1-3H3/t20-,22-,26-,27+,28-,29-/m1/s1.
What are the key properties of (1R,2R,6R,14R,15R,19R)-11,15-dimethoxy-5-methyl-19-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-17-one?
(1R,2R,6R,14R,15R,19R)-11,15-dimethoxy-5-methyl-19-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-17-one has a molecular weight of 475.59 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,14R,15R,19R)-11,15-dimethoxy-5-methyl-19-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-17-one is sourced from PubChem (CID 102211875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).