(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile

C29H47NO9 — CID 72721662

IUPAC(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile
SMILESCOCOC1C[C@]2(C)[C@@H](C#N)CC[C@]2(OCOC)C2CC[C@]3(O)C[C@@H](OCOC)C[C@H]4OC(C)(C)OC[C@]43C12
InChIInChI=1S/C29H47NO9/c1-25(2)37-15-28-23(39-25)11-20(35-16-32-4)12-27(28,31)9-8-21-24(28)22(36-17-33-5)13-26(3)19(14-30)7-10-29(21,26)38-18-34-6/h19-24,31H,7-13,15-18H2,1-6H3/t19-,20+,21?,22?,23-,24?,26-,27+,28-,29+/m1/s1
InChIKeyAWRYXSTVVUNIQP-PFUOZSOJSA-N
MW553.69 g/mol
LogP3.36
Rot. Bonds9

About (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile

(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile (PubChem CID 72721662) has the molecular formula C29H47NO9 and a molecular weight of 553.69 g/mol. Its IUPAC name is (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile.

Molecular Properties

Compound Name(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile
PubChem CID72721662
Molecular FormulaC29H47NO9
Molecular Weight553.69 g/mol
Exact Mass553.33
IUPAC Name(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile
SMILESCOCOC1C[C@]2(C)[C@@H](C#N)CC[C@]2(OCOC)C2CC[C@]3(O)C[C@@H](OCOC)C[C@H]4OC(C)(C)OC[C@]43C12
InChIInChI=1S/C29H47NO9/c1-25(2)37-15-28-23(39-25)11-20(35-16-32-4)12-27(28,31)9-8-21-24(28)22(36-17-33-5)13-26(3)19(14-30)7-10-29(21,26)38-18-34-6/h19-24,31H,7-13,15-18H2,1-6H3/t19-,20+,21?,22?,23-,24?,26-,27+,28-,29+/m1/s1
InChIKeyAWRYXSTVVUNIQP-PFUOZSOJSA-N
XLogP3.36
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile?
The IUPAC name of (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile (CID 72721662) is (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile.
What is the SMILES notation for (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile?
The canonical SMILES for (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile is COCOC1C[C@]2(C)[C@@H](C#N)CC[C@]2(OCOC)C2CC[C@]3(O)C[C@@H](OCOC)C[C@H]4OC(C)(C)OC[C@]43C12.
What is the InChIKey of (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile?
The InChIKey is AWRYXSTVVUNIQP-PFUOZSOJSA-N. The full InChI is InChI=1S/C29H47NO9/c1-25(2)37-15-28-23(39-25)11-20(35-16-32-4)12-27(28,31)9-8-21-24(28)22(36-17-33-5)13-26(3)19(14-30)7-10-29(21,26)38-18-34-6/h19-24,31H,7-13,15-18H2,1-6H3/t19-,20+,21?,22?,23-,24?,26-,27+,28-,29+/m1/s1.
What are the key properties of (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile?
(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile has a molecular weight of 553.69 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile is sourced from PubChem (CID 72721662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).