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

C31H37NO4 — CID 58296580

IUPAC(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-(phenoxymethyl)-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]4COc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C31H37NO4/c1-33-24-11-10-21-16-25-29-12-13-31(34-2,22(17-29)19-35-23-6-4-3-5-7-23)28-30(29,26(21)27(24)36-28)14-15-32(25)18-20-8-9-20/h3-7,10-11,20,22,25,28H,8-9,12-19H2,1-2H3/t22-,25-,28-,29-,30+,31-/m1/s1
InChIKeyRNENEGUSAHUCOI-RRRALXMPSA-N
MW487.64 g/mol
LogP5.00
Rot. Bonds7

About (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-(phenoxymethyl)-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)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-(phenoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene (PubChem CID 58296580) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-(phenoxymethyl)-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)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-(phenoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
PubChem CID58296580
Molecular FormulaC31H37NO4
Molecular Weight487.64 g/mol
Exact Mass487.27
IUPAC Name(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-(phenoxymethyl)-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]4COc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C31H37NO4/c1-33-24-11-10-21-16-25-29-12-13-31(34-2,22(17-29)19-35-23-6-4-3-5-7-23)28-30(29,26(21)27(24)36-28)14-15-32(25)18-20-8-9-20/h3-7,10-11,20,22,25,28H,8-9,12-19H2,1-2H3/t22-,25-,28-,29-,30+,31-/m1/s1
InChIKeyRNENEGUSAHUCOI-RRRALXMPSA-N
XLogP5.00
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-(phenoxymethyl)-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)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-(phenoxymethyl)-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)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-(phenoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene (CID 58296580) is (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-(phenoxymethyl)-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)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-(phenoxymethyl)-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)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-(phenoxymethyl)-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]4COc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315.
What is the InChIKey of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-(phenoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?
The InChIKey is RNENEGUSAHUCOI-RRRALXMPSA-N. The full InChI is InChI=1S/C31H37NO4/c1-33-24-11-10-21-16-25-29-12-13-31(34-2,22(17-29)19-35-23-6-4-3-5-7-23)28-30(29,26(21)27(24)36-28)14-15-32(25)18-20-8-9-20/h3-7,10-11,20,22,25,28H,8-9,12-19H2,1-2H3/t22-,25-,28-,29-,30+,31-/m1/s1.
What are the key properties of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-(phenoxymethyl)-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)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-(phenoxymethyl)-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 487.64 g/mol, XLogP of 5.00, 7 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)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-(phenoxymethyl)-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 58296580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).