(1R,9R,10R,11R,14S)-6,10-dimethoxy-15-methyl-11-[(3-propyl-1,2-oxazol-5-yl)methoxymethyl]-8-oxa-15-azapentacyclo[8.7.3.13,14.01,9.02,7]henicosa-2,4,6-triene

C30H42N2O5 — CID 118630092

IUPAC(1R,9R,10R,11R,14S)-6,10-dimethoxy-15-methyl-11-[(3-propyl-1,2-oxazol-5-yl)methoxymethyl]-8-oxa-15-azapentacyclo[8.7.3.13,14.01,9.02,7]henicosa-2,4,6-triene
SMILESCCCc1cc(COC[C@H]2CC[C@H]3Cc4ccc(OC)c5c4[C@@]4(CCC[C@]2(OC)[C@@H]4O5)CCN3C)on1
InChIInChI=1S/C30H42N2O5/c1-5-7-22-17-24(37-31-22)19-35-18-21-9-10-23-16-20-8-11-25(33-3)27-26(20)29(14-15-32(23)2)12-6-13-30(21,34-4)28(29)36-27/h8,11,17,21,23,28H,5-7,9-10,12-16,18-19H2,1-4H3/t21-,23+,28-,29-,30-/m1/s1
InChIKeyGGVUVTWQPKEVNT-LGIIAWFWSA-N
MW510.68 g/mol
LogP5.08
Rot. Bonds8

About (1R,9R,10R,11R,14S)-6,10-dimethoxy-15-methyl-11-[(3-propyl-1,2-oxazol-5-yl)methoxymethyl]-8-oxa-15-azapentacyclo[8.7.3.13,14.01,9.02,7]henicosa-2,4,6-triene

(1R,9R,10R,11R,14S)-6,10-dimethoxy-15-methyl-11-[(3-propyl-1,2-oxazol-5-yl)methoxymethyl]-8-oxa-15-azapentacyclo[8.7.3.13,14.01,9.02,7]henicosa-2,4,6-triene (PubChem CID 118630092) has the molecular formula C30H42N2O5 and a molecular weight of 510.68 g/mol. Its IUPAC name is (1R,9R,10R,11R,14S)-6,10-dimethoxy-15-methyl-11-[(3-propyl-1,2-oxazol-5-yl)methoxymethyl]-8-oxa-15-azapentacyclo[8.7.3.13,14.01,9.02,7]henicosa-2,4,6-triene.

Molecular Properties

Compound Name(1R,9R,10R,11R,14S)-6,10-dimethoxy-15-methyl-11-[(3-propyl-1,2-oxazol-5-yl)methoxymethyl]-8-oxa-15-azapentacyclo[8.7.3.13,14.01,9.02,7]henicosa-2,4,6-triene
PubChem CID118630092
Molecular FormulaC30H42N2O5
Molecular Weight510.68 g/mol
Exact Mass510.31
IUPAC Name(1R,9R,10R,11R,14S)-6,10-dimethoxy-15-methyl-11-[(3-propyl-1,2-oxazol-5-yl)methoxymethyl]-8-oxa-15-azapentacyclo[8.7.3.13,14.01,9.02,7]henicosa-2,4,6-triene
SMILESCCCc1cc(COC[C@H]2CC[C@H]3Cc4ccc(OC)c5c4[C@@]4(CCC[C@]2(OC)[C@@H]4O5)CCN3C)on1
InChIInChI=1S/C30H42N2O5/c1-5-7-22-17-24(37-31-22)19-35-18-21-9-10-23-16-20-8-11-25(33-3)27-26(20)29(14-15-32(23)2)12-6-13-30(21,34-4)28(29)36-27/h8,11,17,21,23,28H,5-7,9-10,12-16,18-19H2,1-4H3/t21-,23+,28-,29-,30-/m1/s1
InChIKeyGGVUVTWQPKEVNT-LGIIAWFWSA-N
XLogP5.08
TPSA66.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,9R,10R,11R,14S)-6,10-dimethoxy-15-methyl-11-[(3-propyl-1,2-oxazol-5-yl)methoxymethyl]-8-oxa-15-azapentacyclo[8.7.3.13,14.01,9.02,7]henicosa-2,4,6-triene with MolForge

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Related Compounds

(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
(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
(Z)-4-hydroxy-1-[(2R,10R)-5-methoxy-11-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]but-2-en-1-one
CID 144941783
(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
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
(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-[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
(4R,7aR,12bS)-9-methoxy-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]
CID 122498168
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]methoxy]propane-1,2-diol
CID 56947712
1-[(1S,2S,6R,15R,17S)-12,16-dimethoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-17-yl]butan-1-one
CID 140673745
(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

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R,11R,14S)-6,10-dimethoxy-15-methyl-11-[(3-propyl-1,2-oxazol-5-yl)methoxymethyl]-8-oxa-15-azapentacyclo[8.7.3.13,14.01,9.02,7]henicosa-2,4,6-triene?
The IUPAC name of (1R,9R,10R,11R,14S)-6,10-dimethoxy-15-methyl-11-[(3-propyl-1,2-oxazol-5-yl)methoxymethyl]-8-oxa-15-azapentacyclo[8.7.3.13,14.01,9.02,7]henicosa-2,4,6-triene (CID 118630092) is (1R,9R,10R,11R,14S)-6,10-dimethoxy-15-methyl-11-[(3-propyl-1,2-oxazol-5-yl)methoxymethyl]-8-oxa-15-azapentacyclo[8.7.3.13,14.01,9.02,7]henicosa-2,4,6-triene.
What is the SMILES notation for (1R,9R,10R,11R,14S)-6,10-dimethoxy-15-methyl-11-[(3-propyl-1,2-oxazol-5-yl)methoxymethyl]-8-oxa-15-azapentacyclo[8.7.3.13,14.01,9.02,7]henicosa-2,4,6-triene?
The canonical SMILES for (1R,9R,10R,11R,14S)-6,10-dimethoxy-15-methyl-11-[(3-propyl-1,2-oxazol-5-yl)methoxymethyl]-8-oxa-15-azapentacyclo[8.7.3.13,14.01,9.02,7]henicosa-2,4,6-triene is CCCc1cc(COC[C@H]2CC[C@H]3Cc4ccc(OC)c5c4[C@@]4(CCC[C@]2(OC)[C@@H]4O5)CCN3C)on1.
What is the InChIKey of (1R,9R,10R,11R,14S)-6,10-dimethoxy-15-methyl-11-[(3-propyl-1,2-oxazol-5-yl)methoxymethyl]-8-oxa-15-azapentacyclo[8.7.3.13,14.01,9.02,7]henicosa-2,4,6-triene?
The InChIKey is GGVUVTWQPKEVNT-LGIIAWFWSA-N. The full InChI is InChI=1S/C30H42N2O5/c1-5-7-22-17-24(37-31-22)19-35-18-21-9-10-23-16-20-8-11-25(33-3)27-26(20)29(14-15-32(23)2)12-6-13-30(21,34-4)28(29)36-27/h8,11,17,21,23,28H,5-7,9-10,12-16,18-19H2,1-4H3/t21-,23+,28-,29-,30-/m1/s1.
What are the key properties of (1R,9R,10R,11R,14S)-6,10-dimethoxy-15-methyl-11-[(3-propyl-1,2-oxazol-5-yl)methoxymethyl]-8-oxa-15-azapentacyclo[8.7.3.13,14.01,9.02,7]henicosa-2,4,6-triene?
(1R,9R,10R,11R,14S)-6,10-dimethoxy-15-methyl-11-[(3-propyl-1,2-oxazol-5-yl)methoxymethyl]-8-oxa-15-azapentacyclo[8.7.3.13,14.01,9.02,7]henicosa-2,4,6-triene has a molecular weight of 510.68 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R,11R,14S)-6,10-dimethoxy-15-methyl-11-[(3-propyl-1,2-oxazol-5-yl)methoxymethyl]-8-oxa-15-azapentacyclo[8.7.3.13,14.01,9.02,7]henicosa-2,4,6-triene is sourced from PubChem (CID 118630092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).