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

C30H37NO4 — CID 58296569

IUPAC(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-16-[(3-methylphenyl)methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4cccc(C)c4)[C@@H](C2)N(C)CC[C@]315
InChIInChI=1S/C30H37NO4/c1-19-6-5-7-20(14-19)17-34-18-22-16-28-10-11-30(22,33-4)27-29(28)12-13-31(2)24(28)15-21-8-9-23(32-3)26(35-27)25(21)29/h5-9,14,22,24,27H,10-13,15-18H2,1-4H3/t22-,24-,27-,28-,29+,30-/m1/s1
InChIKeyWHNASSKNNOILQR-CLRRHZRJSA-N
MW475.63 g/mol
LogP4.66
Rot. Bonds6

About (1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-16-[(3-methylphenyl)methoxymethyl]-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-5-methyl-16-[(3-methylphenyl)methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene (PubChem CID 58296569) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-16-[(3-methylphenyl)methoxymethyl]-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-5-methyl-16-[(3-methylphenyl)methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
PubChem CID58296569
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-16-[(3-methylphenyl)methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4cccc(C)c4)[C@@H](C2)N(C)CC[C@]315
InChIInChI=1S/C30H37NO4/c1-19-6-5-7-20(14-19)17-34-18-22-16-28-10-11-30(22,33-4)27-29(28)12-13-31(2)24(28)15-21-8-9-23(32-3)26(35-27)25(21)29/h5-9,14,22,24,27H,10-13,15-18H2,1-4H3/t22-,24-,27-,28-,29+,30-/m1/s1
InChIKeyWHNASSKNNOILQR-CLRRHZRJSA-N
XLogP4.66
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-16-[(3-methylphenyl)methoxymethyl]-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-5-methyl-16-[(3-methylphenyl)methoxymethyl]-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-5-methyl-16-[(3-methylphenyl)methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene (CID 58296569) is (1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-16-[(3-methylphenyl)methoxymethyl]-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-5-methyl-16-[(3-methylphenyl)methoxymethyl]-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-5-methyl-16-[(3-methylphenyl)methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene is COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4cccc(C)c4)[C@@H](C2)N(C)CC[C@]315.
What is the InChIKey of (1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-16-[(3-methylphenyl)methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?
The InChIKey is WHNASSKNNOILQR-CLRRHZRJSA-N. The full InChI is InChI=1S/C30H37NO4/c1-19-6-5-7-20(14-19)17-34-18-22-16-28-10-11-30(22,33-4)27-29(28)12-13-31(2)24(28)15-21-8-9-23(32-3)26(35-27)25(21)29/h5-9,14,22,24,27H,10-13,15-18H2,1-4H3/t22-,24-,27-,28-,29+,30-/m1/s1.
What are the key properties of (1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-16-[(3-methylphenyl)methoxymethyl]-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-5-methyl-16-[(3-methylphenyl)methoxymethyl]-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 475.63 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-16-[(3-methylphenyl)methoxymethyl]-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 58296569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).