(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-[(3-methoxyphenyl)methoxymethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene

C30H37NO5 — CID 58296557

IUPAC(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-[(3-methoxyphenyl)methoxymethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
SMILESCOc1cccc(COC[C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(C)[C@@H]4C6)c1
InChIInChI=1S/C30H37NO5/c1-31-13-12-29-25-20-8-9-23(33-3)26(25)36-27(29)30(34-4)11-10-28(29,24(31)15-20)16-21(30)18-35-17-19-6-5-7-22(14-19)32-2/h5-9,14,21,24,27H,10-13,15-18H2,1-4H3/t21-,24-,27-,28-,29+,30-/m1/s1
InChIKeyNAGAPSCAVRCVNL-QZJLZKDQSA-N
MW491.63 g/mol
LogP4.36
Rot. Bonds7

About (1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-[(3-methoxyphenyl)methoxymethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene

(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-[(3-methoxyphenyl)methoxymethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene (PubChem CID 58296557) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-[(3-methoxyphenyl)methoxymethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene.

Molecular Properties

Compound Name(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-[(3-methoxyphenyl)methoxymethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
PubChem CID58296557
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-[(3-methoxyphenyl)methoxymethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
SMILESCOc1cccc(COC[C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(C)[C@@H]4C6)c1
InChIInChI=1S/C30H37NO5/c1-31-13-12-29-25-20-8-9-23(33-3)26(25)36-27(29)30(34-4)11-10-28(29,24(31)15-20)16-21(30)18-35-17-19-6-5-7-22(14-19)32-2/h5-9,14,21,24,27H,10-13,15-18H2,1-4H3/t21-,24-,27-,28-,29+,30-/m1/s1
InChIKeyNAGAPSCAVRCVNL-QZJLZKDQSA-N
XLogP4.36
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-[(3-methoxyphenyl)methoxymethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-[(3-methoxyphenyl)methoxymethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?
The IUPAC name of (1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-[(3-methoxyphenyl)methoxymethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene (CID 58296557) is (1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-[(3-methoxyphenyl)methoxymethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene.
What is the SMILES notation for (1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-[(3-methoxyphenyl)methoxymethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?
The canonical SMILES for (1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-[(3-methoxyphenyl)methoxymethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene is COc1cccc(COC[C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(C)[C@@H]4C6)c1.
What is the InChIKey of (1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-[(3-methoxyphenyl)methoxymethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?
The InChIKey is NAGAPSCAVRCVNL-QZJLZKDQSA-N. The full InChI is InChI=1S/C30H37NO5/c1-31-13-12-29-25-20-8-9-23(33-3)26(25)36-27(29)30(34-4)11-10-28(29,24(31)15-20)16-21(30)18-35-17-19-6-5-7-22(14-19)32-2/h5-9,14,21,24,27H,10-13,15-18H2,1-4H3/t21-,24-,27-,28-,29+,30-/m1/s1.
What are the key properties of (1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-[(3-methoxyphenyl)methoxymethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?
(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-[(3-methoxyphenyl)methoxymethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene has a molecular weight of 491.63 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-[(3-methoxyphenyl)methoxymethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene is sourced from PubChem (CID 58296557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).