(1S,2R,3R,4S,5S,6S,8S,9R,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol

C22H35NO4 — CID 5281278

IUPAC(1S,2R,3R,4S,5S,6S,8S,9R,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
SMILESCCN1C[C@]2(C)CC[C@H](O)[C@]34C1[C@@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O
InChIInChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13-,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1
InChIKeyHKQZUYOVMYOFIT-NHNXFQBOSA-N
MW377.53 g/mol
LogP1.25
Rot. Bonds2

About (1S,2R,3R,4S,5S,6S,8S,9R,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol

(1S,2R,3R,4S,5S,6S,8S,9R,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol (PubChem CID 5281278) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is (1S,2R,3R,4S,5S,6S,8S,9R,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol.

Molecular Properties

Compound Name(1S,2R,3R,4S,5S,6S,8S,9R,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
PubChem CID5281278
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name(1S,2R,3R,4S,5S,6S,8S,9R,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
SMILESCCN1C[C@]2(C)CC[C@H](O)[C@]34C1[C@@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O
InChIInChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13-,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1
InChIKeyHKQZUYOVMYOFIT-NHNXFQBOSA-N
XLogP1.25
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3R,4S,5S,6S,8S,9R,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,5S,6S,8S,9R,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol?
The IUPAC name of (1S,2R,3R,4S,5S,6S,8S,9R,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol (CID 5281278) is (1S,2R,3R,4S,5S,6S,8S,9R,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol.
What is the SMILES notation for (1S,2R,3R,4S,5S,6S,8S,9R,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol?
The canonical SMILES for (1S,2R,3R,4S,5S,6S,8S,9R,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol is CCN1C[C@]2(C)CC[C@H](O)[C@]34C1[C@@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O.
What is the InChIKey of (1S,2R,3R,4S,5S,6S,8S,9R,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol?
The InChIKey is HKQZUYOVMYOFIT-NHNXFQBOSA-N. The full InChI is InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13-,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1.
What are the key properties of (1S,2R,3R,4S,5S,6S,8S,9R,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol?
(1S,2R,3R,4S,5S,6S,8S,9R,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol has a molecular weight of 377.53 g/mol, XLogP of 1.25, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5S,6S,8S,9R,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol is sourced from PubChem (CID 5281278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).